1-(2-phenylphenyl)-3-[1-[3-(4-phenyl-4-propanoylpiperidin-1-yl)propyl]piperidin-4-yl]urea

C35H44N4O2 — CID 10280903

IUPAC1-(2-phenylphenyl)-3-[1-[3-(4-phenyl-4-propanoylpiperidin-1-yl)propyl]piperidin-4-yl]urea
SMILESCCC(=O)C1(c2ccccc2)CCN(CCCN2CCC(NC(=O)Nc3ccccc3-c3ccccc3)CC2)CC1
InChIInChI=1S/C35H44N4O2/c1-2-33(40)35(29-14-7-4-8-15-29)20-26-39(27-21-35)23-11-22-38-24-18-30(19-25-38)36-34(41)37-32-17-10-9-16-31(32)28-12-5-3-6-13-28/h3-10,12-17,30H,2,11,18-27H2,1H3,(H2,36,37,41)
InChIKeyQEGCPUNWWGUVMP-UHFFFAOYSA-N
MW552.76 g/mol
LogP6.34
Rot. Bonds10

About 1-(2-phenylphenyl)-3-[1-[3-(4-phenyl-4-propanoylpiperidin-1-yl)propyl]piperidin-4-yl]urea

1-(2-phenylphenyl)-3-[1-[3-(4-phenyl-4-propanoylpiperidin-1-yl)propyl]piperidin-4-yl]urea (PubChem CID 10280903) has the molecular formula C35H44N4O2 and a molecular weight of 552.76 g/mol. Its IUPAC name is 1-(2-phenylphenyl)-3-[1-[3-(4-phenyl-4-propanoylpiperidin-1-yl)propyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(2-phenylphenyl)-3-[1-[3-(4-phenyl-4-propanoylpiperidin-1-yl)propyl]piperidin-4-yl]urea
PubChem CID10280903
Molecular FormulaC35H44N4O2
Molecular Weight552.76 g/mol
Exact Mass552.35
IUPAC Name1-(2-phenylphenyl)-3-[1-[3-(4-phenyl-4-propanoylpiperidin-1-yl)propyl]piperidin-4-yl]urea
SMILESCCC(=O)C1(c2ccccc2)CCN(CCCN2CCC(NC(=O)Nc3ccccc3-c3ccccc3)CC2)CC1
InChIInChI=1S/C35H44N4O2/c1-2-33(40)35(29-14-7-4-8-15-29)20-26-39(27-21-35)23-11-22-38-24-18-30(19-25-38)36-34(41)37-32-17-10-9-16-31(32)28-12-5-3-6-13-28/h3-10,12-17,30H,2,11,18-27H2,1H3,(H2,36,37,41)
InChIKeyQEGCPUNWWGUVMP-UHFFFAOYSA-N
XLogP6.34
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.76
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylphenyl)-3-[1-[3-(4-phenyl-4-propanoylpiperidin-1-yl)propyl]piperidin-4-yl]urea?
The IUPAC name of 1-(2-phenylphenyl)-3-[1-[3-(4-phenyl-4-propanoylpiperidin-1-yl)propyl]piperidin-4-yl]urea (CID 10280903) is 1-(2-phenylphenyl)-3-[1-[3-(4-phenyl-4-propanoylpiperidin-1-yl)propyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-(2-phenylphenyl)-3-[1-[3-(4-phenyl-4-propanoylpiperidin-1-yl)propyl]piperidin-4-yl]urea?
The canonical SMILES for 1-(2-phenylphenyl)-3-[1-[3-(4-phenyl-4-propanoylpiperidin-1-yl)propyl]piperidin-4-yl]urea is CCC(=O)C1(c2ccccc2)CCN(CCCN2CCC(NC(=O)Nc3ccccc3-c3ccccc3)CC2)CC1.
What is the InChIKey of 1-(2-phenylphenyl)-3-[1-[3-(4-phenyl-4-propanoylpiperidin-1-yl)propyl]piperidin-4-yl]urea?
The InChIKey is QEGCPUNWWGUVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O2/c1-2-33(40)35(29-14-7-4-8-15-29)20-26-39(27-21-35)23-11-22-38-24-18-30(19-25-38)36-34(41)37-32-17-10-9-16-31(32)28-12-5-3-6-13-28/h3-10,12-17,30H,2,11,18-27H2,1H3,(H2,36,37,41).
What are the key properties of 1-(2-phenylphenyl)-3-[1-[3-(4-phenyl-4-propanoylpiperidin-1-yl)propyl]piperidin-4-yl]urea?
1-(2-phenylphenyl)-3-[1-[3-(4-phenyl-4-propanoylpiperidin-1-yl)propyl]piperidin-4-yl]urea has a molecular weight of 552.76 g/mol, XLogP of 6.34, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylphenyl)-3-[1-[3-(4-phenyl-4-propanoylpiperidin-1-yl)propyl]piperidin-4-yl]urea is sourced from PubChem (CID 10280903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).