1-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea

C28H41FN4O2 — CID 163778154

IUPAC1-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
SMILESCC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(CCN(C)C)CC2)cc1
InChIInChI=1S/C28H41FN4O2/c1-22(2)21-35-27-11-7-23(8-12-27)19-30-28(34)33(20-24-5-9-25(29)10-6-24)26-13-15-32(16-14-26)18-17-31(3)4/h5-12,22,26H,13-21H2,1-4H3,(H,30,34)
InChIKeyMMHDNEMWDXHBSL-UHFFFAOYSA-N
MW484.66 g/mol
LogP4.60
Rot. Bonds11

About 1-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea

1-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea (PubChem CID 163778154) has the molecular formula C28H41FN4O2 and a molecular weight of 484.66 g/mol. Its IUPAC name is 1-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
PubChem CID163778154
Molecular FormulaC28H41FN4O2
Molecular Weight484.66 g/mol
Exact Mass484.32
IUPAC Name1-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
SMILESCC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(CCN(C)C)CC2)cc1
InChIInChI=1S/C28H41FN4O2/c1-22(2)21-35-27-11-7-23(8-12-27)19-30-28(34)33(20-24-5-9-25(29)10-6-24)26-13-15-32(16-14-26)18-17-31(3)4/h5-12,22,26H,13-21H2,1-4H3,(H,30,34)
InChIKeyMMHDNEMWDXHBSL-UHFFFAOYSA-N
XLogP4.60
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.66
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea?
The IUPAC name of 1-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea (CID 163778154) is 1-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea is CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(CCN(C)C)CC2)cc1.
What is the InChIKey of 1-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea?
The InChIKey is MMHDNEMWDXHBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41FN4O2/c1-22(2)21-35-27-11-7-23(8-12-27)19-30-28(34)33(20-24-5-9-25(29)10-6-24)26-13-15-32(16-14-26)18-17-31(3)4/h5-12,22,26H,13-21H2,1-4H3,(H,30,34).
What are the key properties of 1-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea?
1-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea has a molecular weight of 484.66 g/mol, XLogP of 4.60, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea is sourced from PubChem (CID 163778154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).