1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(3-chlorophenyl)-1-phenylurea;hydrochloride

C28H33Cl2N3O — CID 22676695

IUPAC1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(3-chlorophenyl)-1-phenylurea;hydrochloride
SMILESCl.O=C(Nc1cccc(Cl)c1)N(CCCN1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C28H32ClN3O.ClH/c29-25-11-7-12-26(22-25)30-28(33)32(27-13-5-2-6-14-27)18-8-17-31-19-15-24(16-20-31)21-23-9-3-1-4-10-23;/h1-7,9-14,22,24H,8,15-21H2,(H,30,33);1H
InChIKeyYMRRWNYSRIIWQJ-UHFFFAOYSA-N
MW498.50 g/mol
LogP7.15
Rot. Bonds8

About 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(3-chlorophenyl)-1-phenylurea;hydrochloride

1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(3-chlorophenyl)-1-phenylurea;hydrochloride (PubChem CID 22676695) has the molecular formula C28H33Cl2N3O and a molecular weight of 498.50 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(3-chlorophenyl)-1-phenylurea;hydrochloride.

Molecular Properties

Compound Name1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(3-chlorophenyl)-1-phenylurea;hydrochloride
PubChem CID22676695
Molecular FormulaC28H33Cl2N3O
Molecular Weight498.50 g/mol
Exact Mass497.20
IUPAC Name1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(3-chlorophenyl)-1-phenylurea;hydrochloride
SMILESCl.O=C(Nc1cccc(Cl)c1)N(CCCN1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C28H32ClN3O.ClH/c29-25-11-7-12-26(22-25)30-28(33)32(27-13-5-2-6-14-27)18-8-17-31-19-15-24(16-20-31)21-23-9-3-1-4-10-23;/h1-7,9-14,22,24H,8,15-21H2,(H,30,33);1H
InChIKeyYMRRWNYSRIIWQJ-UHFFFAOYSA-N
XLogP7.15
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.50
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(4-benzylpiperidin-1-yl)propyl]-1-(3-chlorophenyl)-3-(4-chlorophenyl)urea
CID 3008344
3-(4-chlorophenyl)-1-[3-[4-[[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]methyl]piperidin-1-yl]propyl]-1-phenylurea
CID 139986549
ethyl 3-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfanylpropanoate
CID 139986525
ethyl 1-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylazetidine-3-carboxylate
CID 139986517
1-[4-[[1-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylpiperidine-4-carboxylic acid
CID 139986504
1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloroanilino)propyl]-N-benzylpiperidine-4-carboxamide
CID 57331274
4-benzyl-1-[(3-chlorophenyl)methyl]piperidine
CID 785748
1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-phenylpiperidine-3-carboxamide
CID 3013679
1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 18539187
3-[4-(4-benzylpiperidin-1-yl)butylcarbamoyl-methylamino]propanoic acid
CID 122001518
1-(1-benzylpiperidin-4-yl)-3-(3-chlorophenyl)-1-[(E)-3-phenylprop-2-enyl]urea
CID 6071298
N-[3-(4-benzylpiperidin-1-yl)propyl]-1-methylsulfonyl-N-phenylpiperidine-3-carboxamide
CID 3013680

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(3-chlorophenyl)-1-phenylurea;hydrochloride?
The IUPAC name of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(3-chlorophenyl)-1-phenylurea;hydrochloride (CID 22676695) is 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(3-chlorophenyl)-1-phenylurea;hydrochloride.
What is the SMILES notation for 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(3-chlorophenyl)-1-phenylurea;hydrochloride?
The canonical SMILES for 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(3-chlorophenyl)-1-phenylurea;hydrochloride is Cl.O=C(Nc1cccc(Cl)c1)N(CCCN1CCC(Cc2ccccc2)CC1)c1ccccc1.
What is the InChIKey of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(3-chlorophenyl)-1-phenylurea;hydrochloride?
The InChIKey is YMRRWNYSRIIWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O.ClH/c29-25-11-7-12-26(22-25)30-28(33)32(27-13-5-2-6-14-27)18-8-17-31-19-15-24(16-20-31)21-23-9-3-1-4-10-23;/h1-7,9-14,22,24H,8,15-21H2,(H,30,33);1H.
What are the key properties of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(3-chlorophenyl)-1-phenylurea;hydrochloride?
1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(3-chlorophenyl)-1-phenylurea;hydrochloride has a molecular weight of 498.50 g/mol, XLogP of 7.15, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(3-chlorophenyl)-1-phenylurea;hydrochloride is sourced from PubChem (CID 22676695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).