1-[3-(4-benzylpiperidin-1-yl)propyl]-1-(3-chlorophenyl)-3-(4-chlorophenyl)urea

C28H31Cl2N3O — CID 3008344

IUPAC1-[3-(4-benzylpiperidin-1-yl)propyl]-1-(3-chlorophenyl)-3-(4-chlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)N(CCCN1CCC(Cc2ccccc2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C28H31Cl2N3O/c29-24-10-12-26(13-11-24)31-28(34)33(27-9-4-8-25(30)21-27)17-5-16-32-18-14-23(15-19-32)20-22-6-2-1-3-7-22/h1-4,6-13,21,23H,5,14-20H2,(H,31,34)
InChIKeySMOIOPOBNUVCGU-UHFFFAOYSA-N
MW496.48 g/mol
LogP7.38
Rot. Bonds8

About 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-(3-chlorophenyl)-3-(4-chlorophenyl)urea

1-[3-(4-benzylpiperidin-1-yl)propyl]-1-(3-chlorophenyl)-3-(4-chlorophenyl)urea (PubChem CID 3008344) has the molecular formula C28H31Cl2N3O and a molecular weight of 496.48 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-(3-chlorophenyl)-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-benzylpiperidin-1-yl)propyl]-1-(3-chlorophenyl)-3-(4-chlorophenyl)urea
PubChem CID3008344
Molecular FormulaC28H31Cl2N3O
Molecular Weight496.48 g/mol
Exact Mass495.18
IUPAC Name1-[3-(4-benzylpiperidin-1-yl)propyl]-1-(3-chlorophenyl)-3-(4-chlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)N(CCCN1CCC(Cc2ccccc2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C28H31Cl2N3O/c29-24-10-12-26(13-11-24)31-28(34)33(27-9-4-8-25(30)21-27)17-5-16-32-18-14-23(15-19-32)20-22-6-2-1-3-7-22/h1-4,6-13,21,23H,5,14-20H2,(H,31,34)
InChIKeySMOIOPOBNUVCGU-UHFFFAOYSA-N
XLogP7.38
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.48
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(3-chlorophenyl)-1-phenylurea;hydrochloride
CID 22676695
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-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]urea;2,2,2-trifluoroacetic acid
CID 22676663
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
3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 5011395
1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 18539187
1-benzyl-3-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)urea
CID 3249090
2-(4-benzylpiperidine-1-carbonyl)-N-(4-chlorophenyl)cyclopropane-1-carboxamide
CID 109140259
N-[3-(4-benzylpiperidin-1-yl)propyl]-2,2-bis(4-chlorophenyl)acetamide
CID 122188500

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-(3-chlorophenyl)-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-(3-chlorophenyl)-3-(4-chlorophenyl)urea (CID 3008344) is 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-(3-chlorophenyl)-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-(3-chlorophenyl)-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-(3-chlorophenyl)-3-(4-chlorophenyl)urea is O=C(Nc1ccc(Cl)cc1)N(CCCN1CCC(Cc2ccccc2)CC1)c1cccc(Cl)c1.
What is the InChIKey of 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-(3-chlorophenyl)-3-(4-chlorophenyl)urea?
The InChIKey is SMOIOPOBNUVCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O/c29-24-10-12-26(13-11-24)31-28(34)33(27-9-4-8-25(30)21-27)17-5-16-32-18-14-23(15-19-32)20-22-6-2-1-3-7-22/h1-4,6-13,21,23H,5,14-20H2,(H,31,34).
What are the key properties of 1-[3-(4-benzylpiperidin-1-yl)propyl]-1-(3-chlorophenyl)-3-(4-chlorophenyl)urea?
1-[3-(4-benzylpiperidin-1-yl)propyl]-1-(3-chlorophenyl)-3-(4-chlorophenyl)urea has a molecular weight of 496.48 g/mol, XLogP of 7.38, 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]-1-(3-chlorophenyl)-3-(4-chlorophenyl)urea is sourced from PubChem (CID 3008344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).