1-[3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-cyanophenyl)urea

C23H27ClN4O — CID 22393339

IUPAC1-[3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-cyanophenyl)urea
SMILESN#Cc1cccc(NC(=O)NCCCN2CCC(Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C23H27ClN4O/c24-21-7-5-18(6-8-21)15-19-9-13-28(14-10-19)12-2-11-26-23(29)27-22-4-1-3-20(16-22)17-25/h1,3-8,16,19H,2,9-15H2,(H2,26,27,29)
InChIKeyQPYSQIOCOXFUJE-UHFFFAOYSA-N
MW410.95 g/mol
LogP4.68
Rot. Bonds7

About 1-[3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-cyanophenyl)urea

1-[3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-cyanophenyl)urea (PubChem CID 22393339) has the molecular formula C23H27ClN4O and a molecular weight of 410.95 g/mol. Its IUPAC name is 1-[3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-cyanophenyl)urea.

Molecular Properties

Compound Name1-[3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-cyanophenyl)urea
PubChem CID22393339
Molecular FormulaC23H27ClN4O
Molecular Weight410.95 g/mol
Exact Mass410.19
IUPAC Name1-[3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-cyanophenyl)urea
SMILESN#Cc1cccc(NC(=O)NCCCN2CCC(Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C23H27ClN4O/c24-21-7-5-18(6-8-21)15-19-9-13-28(14-10-19)12-2-11-26-23(29)27-22-4-1-3-20(16-22)17-25/h1,3-8,16,19H,2,9-15H2,(H2,26,27,29)
InChIKeyQPYSQIOCOXFUJE-UHFFFAOYSA-N
XLogP4.68
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-cyanophenyl)urea?
The IUPAC name of 1-[3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-cyanophenyl)urea (CID 22393339) is 1-[3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-cyanophenyl)urea.
What is the SMILES notation for 1-[3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-cyanophenyl)urea?
The canonical SMILES for 1-[3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-cyanophenyl)urea is N#Cc1cccc(NC(=O)NCCCN2CCC(Cc3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 1-[3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-cyanophenyl)urea?
The InChIKey is QPYSQIOCOXFUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O/c24-21-7-5-18(6-8-21)15-19-9-13-28(14-10-19)12-2-11-26-23(29)27-22-4-1-3-20(16-22)17-25/h1,3-8,16,19H,2,9-15H2,(H2,26,27,29).
What are the key properties of 1-[3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-cyanophenyl)urea?
1-[3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-cyanophenyl)urea has a molecular weight of 410.95 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-cyanophenyl)urea is sourced from PubChem (CID 22393339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).