1-benzyl-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-3-[(3-methoxyphenyl)methyl]urea

C31H37N3O5 — CID 89103139

IUPAC1-benzyl-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)N(Cc2ccccc2)C2(C=O)CCN(Cc3cc(OC)cc(OC)c3)CC2)c1
InChIInChI=1S/C31H37N3O5/c1-37-27-11-7-10-25(16-27)20-32-30(36)34(22-24-8-5-4-6-9-24)31(23-35)12-14-33(15-13-31)21-26-17-28(38-2)19-29(18-26)39-3/h4-11,16-19,23H,12-15,20-22H2,1-3H3,(H,32,36)
InChIKeyCYGVLCKRDQBOKW-UHFFFAOYSA-N
MW531.65 g/mol
LogP4.66
Rot. Bonds11

About 1-benzyl-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-3-[(3-methoxyphenyl)methyl]urea

1-benzyl-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-3-[(3-methoxyphenyl)methyl]urea (PubChem CID 89103139) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is 1-benzyl-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-3-[(3-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-benzyl-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-3-[(3-methoxyphenyl)methyl]urea
PubChem CID89103139
Molecular FormulaC31H37N3O5
Molecular Weight531.65 g/mol
Exact Mass531.27
IUPAC Name1-benzyl-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)N(Cc2ccccc2)C2(C=O)CCN(Cc3cc(OC)cc(OC)c3)CC2)c1
InChIInChI=1S/C31H37N3O5/c1-37-27-11-7-10-25(16-27)20-32-30(36)34(22-24-8-5-4-6-9-24)31(23-35)12-14-33(15-13-31)21-26-17-28(38-2)19-29(18-26)39-3/h4-11,16-19,23H,12-15,20-22H2,1-3H3,(H,32,36)
InChIKeyCYGVLCKRDQBOKW-UHFFFAOYSA-N
XLogP4.66
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-3-[(3-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)urea
CID 89103140
1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-3-[(3-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)urea
CID 89103119
1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-3-[(3-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)urea
CID 89073486
3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-(3-methoxypropyl)urea
CID 89103134
1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-1-(3-hydroxypropyl)-3-[(3-methoxyphenyl)methyl]urea
CID 89073492
3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-methylurea
CID 89103114
1,1-dibenzyl-3-[(3-methoxyphenyl)methyl]urea
CID 108898350
4-benzyl-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27517759
2-[(3-methoxyphenyl)methylcarbamoyl-methylamino]acetic acid
CID 54910960
4-anilino-1-[(3-methoxyphenyl)methyl]-N,N-dimethylpiperidine-4-carboxamide
CID 155873379
1,3-dibenzyl-N-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 71726690
1-[(3-methoxyphenyl)methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 43917843

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-3-[(3-methoxyphenyl)methyl]urea?
The IUPAC name of 1-benzyl-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-3-[(3-methoxyphenyl)methyl]urea (CID 89103139) is 1-benzyl-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-3-[(3-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-benzyl-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-3-[(3-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-benzyl-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-3-[(3-methoxyphenyl)methyl]urea is COc1cccc(CNC(=O)N(Cc2ccccc2)C2(C=O)CCN(Cc3cc(OC)cc(OC)c3)CC2)c1.
What is the InChIKey of 1-benzyl-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-3-[(3-methoxyphenyl)methyl]urea?
The InChIKey is CYGVLCKRDQBOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5/c1-37-27-11-7-10-25(16-27)20-32-30(36)34(22-24-8-5-4-6-9-24)31(23-35)12-14-33(15-13-31)21-26-17-28(38-2)19-29(18-26)39-3/h4-11,16-19,23H,12-15,20-22H2,1-3H3,(H,32,36).
What are the key properties of 1-benzyl-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-3-[(3-methoxyphenyl)methyl]urea?
1-benzyl-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-3-[(3-methoxyphenyl)methyl]urea has a molecular weight of 531.65 g/mol, XLogP of 4.66, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-3-[(3-methoxyphenyl)methyl]urea is sourced from PubChem (CID 89103139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).