1-(1-benzylpiperidin-4-yl)-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylurea

C37H44N4O — CID 44534898

IUPAC1-(1-benzylpiperidin-4-yl)-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylurea
SMILESCC(C)CNCc1cccc(-c2cccc(CN(C(=O)Nc3ccccc3)C3CCN(Cc4ccccc4)CC3)c2)c1
InChIInChI=1S/C37H44N4O/c1-29(2)25-38-26-31-13-9-15-33(23-31)34-16-10-14-32(24-34)28-41(37(42)39-35-17-7-4-8-18-35)36-19-21-40(22-20-36)27-30-11-5-3-6-12-30/h3-18,23-24,29,36,38H,19-22,25-28H2,1-2H3,(H,39,42)
InChIKeyXGXDNIBCNYLDTQ-UHFFFAOYSA-N
MW560.79 g/mol
LogP7.80
Rot. Bonds11

About 1-(1-benzylpiperidin-4-yl)-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylurea

1-(1-benzylpiperidin-4-yl)-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylurea (PubChem CID 44534898) has the molecular formula C37H44N4O and a molecular weight of 560.79 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylurea
PubChem CID44534898
Molecular FormulaC37H44N4O
Molecular Weight560.79 g/mol
Exact Mass560.35
IUPAC Name1-(1-benzylpiperidin-4-yl)-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylurea
SMILESCC(C)CNCc1cccc(-c2cccc(CN(C(=O)Nc3ccccc3)C3CCN(Cc4ccccc4)CC3)c2)c1
InChIInChI=1S/C37H44N4O/c1-29(2)25-38-26-31-13-9-15-33(23-31)34-16-10-14-32(24-34)28-41(37(42)39-35-17-7-4-8-18-35)36-19-21-40(22-20-36)27-30-11-5-3-6-12-30/h3-18,23-24,29,36,38H,19-22,25-28H2,1-2H3,(H,39,42)
InChIKeyXGXDNIBCNYLDTQ-UHFFFAOYSA-N
XLogP7.80
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.79
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylurea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylurea (CID 44534898) is 1-(1-benzylpiperidin-4-yl)-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylurea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylurea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylurea is CC(C)CNCc1cccc(-c2cccc(CN(C(=O)Nc3ccccc3)C3CCN(Cc4ccccc4)CC3)c2)c1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylurea?
The InChIKey is XGXDNIBCNYLDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N4O/c1-29(2)25-38-26-31-13-9-15-33(23-31)34-16-10-14-32(24-34)28-41(37(42)39-35-17-7-4-8-18-35)36-19-21-40(22-20-36)27-30-11-5-3-6-12-30/h3-18,23-24,29,36,38H,19-22,25-28H2,1-2H3,(H,39,42).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylurea?
1-(1-benzylpiperidin-4-yl)-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylurea has a molecular weight of 560.79 g/mol, XLogP of 7.80, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylurea is sourced from PubChem (CID 44534898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).