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

C29H34ClN3O — CID 3008343

IUPAC1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-(4-methylphenyl)urea
SMILESCc1ccc(N(CCCN2CCC(Cc3ccccc3)CC2)C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H34ClN3O/c1-23-8-14-28(15-9-23)33(29(34)31-27-12-10-26(30)11-13-27)19-5-18-32-20-16-25(17-21-32)22-24-6-3-2-4-7-24/h2-4,6-15,25H,5,16-22H2,1H3,(H,31,34)
InChIKeyOITVTVHSBLRSGS-UHFFFAOYSA-N
MW476.06 g/mol
LogP7.03
Rot. Bonds8

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

1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-(4-methylphenyl)urea (PubChem CID 3008343) has the molecular formula C29H34ClN3O and a molecular weight of 476.06 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-(4-methylphenyl)urea
PubChem CID3008343
Molecular FormulaC29H34ClN3O
Molecular Weight476.06 g/mol
Exact Mass475.24
IUPAC Name1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-(4-methylphenyl)urea
SMILESCc1ccc(N(CCCN2CCC(Cc3ccccc3)CC2)C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H34ClN3O/c1-23-8-14-28(15-9-23)33(29(34)31-27-12-10-26(30)11-13-27)19-5-18-32-20-16-25(17-21-32)22-24-6-3-2-4-7-24/h2-4,6-15,25H,5,16-22H2,1H3,(H,31,34)
InChIKeyOITVTVHSBLRSGS-UHFFFAOYSA-N
XLogP7.03
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.06
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-(4-methylphenyl)urea?
The IUPAC name of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-(4-methylphenyl)urea (CID 3008343) is 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-(4-methylphenyl)urea.
What is the SMILES notation for 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-(4-methylphenyl)urea?
The canonical SMILES for 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-(4-methylphenyl)urea is Cc1ccc(N(CCCN2CCC(Cc3ccccc3)CC2)C(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-(4-methylphenyl)urea?
The InChIKey is OITVTVHSBLRSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O/c1-23-8-14-28(15-9-23)33(29(34)31-27-12-10-26(30)11-13-27)19-5-18-32-20-16-25(17-21-32)22-24-6-3-2-4-7-24/h2-4,6-15,25H,5,16-22H2,1H3,(H,31,34).
What are the key properties of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-(4-methylphenyl)urea?
1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-(4-methylphenyl)urea has a molecular weight of 476.06 g/mol, XLogP of 7.03, 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-(4-chlorophenyl)-1-(4-methylphenyl)urea is sourced from PubChem (CID 3008343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).