1-[3-(3-benzylpiperidin-1-yl)propyl]-3-(3-cyanophenyl)urea

C23H28N4O — CID 22393315

IUPAC1-[3-(3-benzylpiperidin-1-yl)propyl]-3-(3-cyanophenyl)urea
SMILESN#Cc1cccc(NC(=O)NCCCN2CCCC(Cc3ccccc3)C2)c1
InChIInChI=1S/C23H28N4O/c24-17-20-9-4-11-22(16-20)26-23(28)25-12-6-14-27-13-5-10-21(18-27)15-19-7-2-1-3-8-19/h1-4,7-9,11,16,21H,5-6,10,12-15,18H2,(H2,25,26,28)
InChIKeyNWKFPOZMFAYKOR-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.02
Rot. Bonds7

About 1-[3-(3-benzylpiperidin-1-yl)propyl]-3-(3-cyanophenyl)urea

1-[3-(3-benzylpiperidin-1-yl)propyl]-3-(3-cyanophenyl)urea (PubChem CID 22393315) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is 1-[3-(3-benzylpiperidin-1-yl)propyl]-3-(3-cyanophenyl)urea.

Molecular Properties

Compound Name1-[3-(3-benzylpiperidin-1-yl)propyl]-3-(3-cyanophenyl)urea
PubChem CID22393315
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name1-[3-(3-benzylpiperidin-1-yl)propyl]-3-(3-cyanophenyl)urea
SMILESN#Cc1cccc(NC(=O)NCCCN2CCCC(Cc3ccccc3)C2)c1
InChIInChI=1S/C23H28N4O/c24-17-20-9-4-11-22(16-20)26-23(28)25-12-6-14-27-13-5-10-21(18-27)15-19-7-2-1-3-8-19/h1-4,7-9,11,16,21H,5-6,10,12-15,18H2,(H2,25,26,28)
InChIKeyNWKFPOZMFAYKOR-UHFFFAOYSA-N
XLogP4.02
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.02
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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Related Compounds

Atglistatin
CID 71699712
3-(1-Benzylpiperidin-4-yl)-1-phenylurea
CID 4064342
1,1-Dibenzyl-3-(M-tolyl)urea
CID 3404984
3-{2-[Ethyl(3-methylphenyl)amino]ethyl}-1-(2-methylphenyl)urea
CID 4996665
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2,4-difluorophenyl)-2,5-dimethylpiperazine-1-carboxamide
CID 11178122
3-{2-[Ethyl(3-methylphenyl)amino]ethyl}-1-phenylurea
CID 24768227
1-(Biphenyl-4-yl)-3-(4-(piperidin-1-yl)butyl)urea
CID 46831055
1-[2-[4-(3-Cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3,5-difluorophenyl)urea
CID 10114686
1-[2-[4-(3-Cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3,4-difluorophenyl)urea
CID 10204151
N-(2,3-dimethylphenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 3840885
1-Phenyl-3-(3-phenylpropyl)urea
CID 280361
N-(2-methylphenyl)-N'-[3-(4-methylpiperazin-1-yl)propyl]urea
CID 2222200

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-benzylpiperidin-1-yl)propyl]-3-(3-cyanophenyl)urea?
The IUPAC name of 1-[3-(3-benzylpiperidin-1-yl)propyl]-3-(3-cyanophenyl)urea (CID 22393315) is 1-[3-(3-benzylpiperidin-1-yl)propyl]-3-(3-cyanophenyl)urea.
What is the SMILES notation for 1-[3-(3-benzylpiperidin-1-yl)propyl]-3-(3-cyanophenyl)urea?
The canonical SMILES for 1-[3-(3-benzylpiperidin-1-yl)propyl]-3-(3-cyanophenyl)urea is N#Cc1cccc(NC(=O)NCCCN2CCCC(Cc3ccccc3)C2)c1.
What is the InChIKey of 1-[3-(3-benzylpiperidin-1-yl)propyl]-3-(3-cyanophenyl)urea?
The InChIKey is NWKFPOZMFAYKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O/c24-17-20-9-4-11-22(16-20)26-23(28)25-12-6-14-27-13-5-10-21(18-27)15-19-7-2-1-3-8-19/h1-4,7-9,11,16,21H,5-6,10,12-15,18H2,(H2,25,26,28).
What are the key properties of 1-[3-(3-benzylpiperidin-1-yl)propyl]-3-(3-cyanophenyl)urea?
1-[3-(3-benzylpiperidin-1-yl)propyl]-3-(3-cyanophenyl)urea has a molecular weight of 376.50 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-benzylpiperidin-1-yl)propyl]-3-(3-cyanophenyl)urea is sourced from PubChem (CID 22393315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).