methyl 1-[4-(chloromethyl)phenyl]cyclopropane-1-carboxylate;methyl 1-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]cyclopropane-1-carboxylate

C34H39ClN2O4 — CID 159219102

IUPACmethyl 1-[4-(chloromethyl)phenyl]cyclopropane-1-carboxylate;methyl 1-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(CCl)cc2)CC1.COC(=O)C1(c2ccc(CN3CCN(c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C22H26N2O2.C12H13ClO2/c1-26-21(25)22(11-12-22)19-9-7-18(8-10-19)17-23-13-15-24(16-14-23)20-5-3-2-4-6-20;1-15-11(14)12(6-7-12)10-4-2-9(8-13)3-5-10/h2-10H,11-17H2,1H3;2-5H,6-8H2,1H3
InChIKeyKRLLHJPRTONTLT-UHFFFAOYSA-N
MW575.15 g/mol
LogP5.84
Rot. Bonds8

About methyl 1-[4-(chloromethyl)phenyl]cyclopropane-1-carboxylate;methyl 1-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]cyclopropane-1-carboxylate

methyl 1-[4-(chloromethyl)phenyl]cyclopropane-1-carboxylate;methyl 1-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 159219102) has the molecular formula C34H39ClN2O4 and a molecular weight of 575.15 g/mol. Its IUPAC name is methyl 1-[4-(chloromethyl)phenyl]cyclopropane-1-carboxylate;methyl 1-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(chloromethyl)phenyl]cyclopropane-1-carboxylate;methyl 1-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]cyclopropane-1-carboxylate
PubChem CID159219102
Molecular FormulaC34H39ClN2O4
Molecular Weight575.15 g/mol
Exact Mass574.26
IUPAC Namemethyl 1-[4-(chloromethyl)phenyl]cyclopropane-1-carboxylate;methyl 1-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(CCl)cc2)CC1.COC(=O)C1(c2ccc(CN3CCN(c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C22H26N2O2.C12H13ClO2/c1-26-21(25)22(11-12-22)19-9-7-18(8-10-19)17-23-13-15-24(16-14-23)20-5-3-2-4-6-20;1-15-11(14)12(6-7-12)10-4-2-9(8-13)3-5-10/h2-10H,11-17H2,1H3;2-5H,6-8H2,1H3
InChIKeyKRLLHJPRTONTLT-UHFFFAOYSA-N
XLogP5.84
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.15
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1364206
methyl 1-(4-benzylpiperazin-1-yl)cyclopropane-1-carboxylate
CID 164519909
1-[(4-ethoxyphenyl)methyl]-4-phenylpiperazine
CID 763918
N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(4-fluorophenyl)cyclobutane-1-carboxamide
CID 55537878
methyl 4-amino-1-benzylpiperidine-4-carboxylate
CID 3044632
methyl 2-[4-(4-benzylpiperazin-1-yl)phenyl]-2-methylpropanoate
CID 69085600
N-[(2R)-butan-2-yl]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1362793
N-[(2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propyl]acetamide
CID 42166391
1-[(4-methylsulfonylphenyl)methyl]-4-phenylpiperazine
CID 141118596
1-[[4-(fluoromethyl)phenyl]methyl]-4-phenylpiperazine
CID 11859050
N-(3,4-dimethoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1363715
1-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]-4-phenylpiperazine
CID 155537825

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(chloromethyl)phenyl]cyclopropane-1-carboxylate;methyl 1-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-(chloromethyl)phenyl]cyclopropane-1-carboxylate;methyl 1-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]cyclopropane-1-carboxylate (CID 159219102) is methyl 1-[4-(chloromethyl)phenyl]cyclopropane-1-carboxylate;methyl 1-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-(chloromethyl)phenyl]cyclopropane-1-carboxylate;methyl 1-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-(chloromethyl)phenyl]cyclopropane-1-carboxylate;methyl 1-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(CCl)cc2)CC1.COC(=O)C1(c2ccc(CN3CCN(c4ccccc4)CC3)cc2)CC1.
What is the InChIKey of methyl 1-[4-(chloromethyl)phenyl]cyclopropane-1-carboxylate;methyl 1-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is KRLLHJPRTONTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2.C12H13ClO2/c1-26-21(25)22(11-12-22)19-9-7-18(8-10-19)17-23-13-15-24(16-14-23)20-5-3-2-4-6-20;1-15-11(14)12(6-7-12)10-4-2-9(8-13)3-5-10/h2-10H,11-17H2,1H3;2-5H,6-8H2,1H3.
What are the key properties of methyl 1-[4-(chloromethyl)phenyl]cyclopropane-1-carboxylate;methyl 1-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-(chloromethyl)phenyl]cyclopropane-1-carboxylate;methyl 1-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 575.15 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(chloromethyl)phenyl]cyclopropane-1-carboxylate;methyl 1-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 159219102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).