1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3-methoxyphenyl)urea

C27H31N3O2 — CID 11026367

IUPAC1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccccc2CN2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C27H31N3O2/c1-32-25-12-7-11-24(19-25)28-27(31)29-26-13-6-5-10-23(26)20-30-16-14-22(15-17-30)18-21-8-3-2-4-9-21/h2-13,19,22H,14-18,20H2,1H3,(H2,28,29,31)
InChIKeyQTOZBBZMQKESRV-UHFFFAOYSA-N
MW429.56 g/mol
LogP5.79
Rot. Bonds7

About 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3-methoxyphenyl)urea

1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3-methoxyphenyl)urea (PubChem CID 11026367) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3-methoxyphenyl)urea
PubChem CID11026367
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccccc2CN2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C27H31N3O2/c1-32-25-12-7-11-24(19-25)28-27(31)29-26-13-6-5-10-23(26)20-30-16-14-22(15-17-30)18-21-8-3-2-4-9-21/h2-13,19,22H,14-18,20H2,1H3,(H2,28,29,31)
InChIKeyQTOZBBZMQKESRV-UHFFFAOYSA-N
XLogP5.79
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)phenyl]-4-hydroxypiperidine-1-carboxamide
CID 23071856
N-[(4-methoxyphenyl)methyl]-4-phenylpiperazine-1-carboxamide
CID 9155553
N,N-Diethyl-2-{3-[3-(3-methoxy-phenyl)-ureido]-2-oxo-5-phenyl-2,3-dihydro-benzo[e][1,4]diazepin-1-yl}-acetamide
CID 10459108
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(4-methoxy-phenyl)-urea
CID 11363006
US9205085, Msx-205
CID 23656764
N-[2-(N-benzyl-3-methoxyanilino)ethyl]acetamide
CID 24750069
1-(3-(3-Morpholinopropoxy)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 25014530
1-Adamantan-1-yl-3-[4-fluoro-3-(3-morpholin-4-yl-propoxy)-phenyl]-urea
CID 25014954
1-Adamantyl-3-(3-(3-morpholinopropoxy)phenyl)urea
CID 25014955
1-(3-Methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
CID 751698
N-[3-(4-benzylpiperidin-1-yl)propyl]-N'-(4-methoxyphenyl)urea
CID 16193711
1,1-Dibenzyl-3-(2,5-dimethoxyphenyl)urea
CID 311061

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3-methoxyphenyl)urea (CID 11026367) is 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)Nc2ccccc2CN2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3-methoxyphenyl)urea?
The InChIKey is QTOZBBZMQKESRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-32-25-12-7-11-24(19-25)28-27(31)29-26-13-6-5-10-23(26)20-30-16-14-22(15-17-30)18-21-8-3-2-4-9-21/h2-13,19,22H,14-18,20H2,1H3,(H2,28,29,31).
What are the key properties of 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3-methoxyphenyl)urea?
1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3-methoxyphenyl)urea has a molecular weight of 429.56 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 11026367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).