acetyl chloride;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine;phenyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate

C70H98ClF2N7O7 — CID 157461053

IUPACacetyl chloride;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine;phenyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate
SMILESC.CC(=O)Cl.CC(C)COc1ccc(CN)cc1.CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1.CC(C)COc1ccc(CNC(=O)Oc2ccccc2)cc1.CN1CCC(NCc2ccc(F)cc2)CC1
InChIInChI=1S/C25H34FN3O2.C18H21NO3.C13H19FN2.C11H17NO.C2H3ClO.CH4/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21;1-14(2)13-21-16-10-8-15(9-11-16)12-19-18(20)22-17-6-4-3-5-7-17;1-16-8-6-13(7-9-16)15-10-11-2-4-12(14)5-3-11;1-9(2)8-13-11-5-3-10(7-12)4-6-11;1-2(3)4;/h4-11,19,23H,12-18H2,1-3H3,(H,27,30);3-11,14H,12-13H2,1-2H3,(H,19,20);2-5,13,15H,6-10H2,1H3;3-6,9H,7-8,12H2,1-2H3;1H3;1H4
InChIKeyBTXQWBWUIVXKSZ-UHFFFAOYSA-N
MW1223.04 g/mol
LogP14.27
Rot. Bonds21

About acetyl chloride;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine;phenyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate

acetyl chloride;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine;phenyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate (PubChem CID 157461053) has the molecular formula C70H98ClF2N7O7 and a molecular weight of 1223.04 g/mol. Its IUPAC name is acetyl chloride;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine;phenyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate.

Molecular Properties

Compound Nameacetyl chloride;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine;phenyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate
PubChem CID157461053
Molecular FormulaC70H98ClF2N7O7
Molecular Weight1223.04 g/mol
Exact Mass1221.72
IUPAC Nameacetyl chloride;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine;phenyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate
SMILESC.CC(=O)Cl.CC(C)COc1ccc(CN)cc1.CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1.CC(C)COc1ccc(CNC(=O)Oc2ccccc2)cc1.CN1CCC(NCc2ccc(F)cc2)CC1
InChIInChI=1S/C25H34FN3O2.C18H21NO3.C13H19FN2.C11H17NO.C2H3ClO.CH4/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21;1-14(2)13-21-16-10-8-15(9-11-16)12-19-18(20)22-17-6-4-3-5-7-17;1-16-8-6-13(7-9-16)15-10-11-2-4-12(14)5-3-11;1-9(2)8-13-11-5-3-10(7-12)4-6-11;1-2(3)4;/h4-11,19,23H,12-18H2,1-3H3,(H,27,30);3-11,14H,12-13H2,1-2H3,(H,19,20);2-5,13,15H,6-10H2,1H3;3-6,9H,7-8,12H2,1-2H3;1H3;1H4
InChIKeyBTXQWBWUIVXKSZ-UHFFFAOYSA-N
XLogP14.27
TPSA159.96 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001223.04
LogP ≤ 514.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze acetyl chloride;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine;phenyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate with MolForge

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Related Compounds

but-2-enedioic acid;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 66861998
(E)-but-2-enedioic acid;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 66861997
acetamide;diiodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)urea;[4-(2-methylpropoxy)phenyl]methanamine;hydroiodide
CID 158764085
1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2-hydroxy-2-phenylacetic acid
CID 11699840
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine
CID 158500782
methyl 3-[4-[[[(4-fluorophenyl)methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 46909551
1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2-hydroxyethanesulfonic acid
CID 11713756
1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylbut-3-enoxy)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea
CID 143567878
1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;(Z)-octadec-9-enoic acid
CID 11556695
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 142534769
1-[(4-fluoro-2-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2,2,2-trifluoroacetic acid
CID 162306396
1-[1-[2-(1,3-dioxolan-2-yl)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;hydrochloride
CID 10482665

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine;phenyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate?
The IUPAC name of acetyl chloride;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine;phenyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate (CID 157461053) is acetyl chloride;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine;phenyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate.
What is the SMILES notation for acetyl chloride;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine;phenyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate?
The canonical SMILES for acetyl chloride;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine;phenyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate is C.CC(=O)Cl.CC(C)COc1ccc(CN)cc1.CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1.CC(C)COc1ccc(CNC(=O)Oc2ccccc2)cc1.CN1CCC(NCc2ccc(F)cc2)CC1.
What is the InChIKey of acetyl chloride;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine;phenyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate?
The InChIKey is BTXQWBWUIVXKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O2.C18H21NO3.C13H19FN2.C11H17NO.C2H3ClO.CH4/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21;1-14(2)13-21-16-10-8-15(9-11-16)12-19-18(20)22-17-6-4-3-5-7-17;1-16-8-6-13(7-9-16)15-10-11-2-4-12(14)5-3-11;1-9(2)8-13-11-5-3-10(7-12)4-6-11;1-2(3)4;/h4-11,19,23H,12-18H2,1-3H3,(H,27,30);3-11,14H,12-13H2,1-2H3,(H,19,20);2-5,13,15H,6-10H2,1H3;3-6,9H,7-8,12H2,1-2H3;1H3;1H4.
What are the key properties of acetyl chloride;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine;phenyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate?
acetyl chloride;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine;phenyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate has a molecular weight of 1223.04 g/mol, XLogP of 14.27, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine;phenyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 157461053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).