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

C28H32ClN3O — CID 3008329

IUPAC1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-phenylurea
SMILESO=C(Nc1ccc(Cl)cc1)N(CCCN1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C28H32ClN3O/c29-25-12-14-26(15-13-25)30-28(33)32(27-10-5-2-6-11-27)19-7-18-31-20-16-24(17-21-31)22-23-8-3-1-4-9-23/h1-6,8-15,24H,7,16-22H2,(H,30,33)
InChIKeySZSLHHADHSCODV-UHFFFAOYSA-N
MW462.04 g/mol
LogP6.72
Rot. Bonds8

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

1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-phenylurea (PubChem CID 3008329) has the molecular formula C28H32ClN3O and a molecular weight of 462.04 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-phenylurea.

Molecular Properties

Compound Name1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-phenylurea
PubChem CID3008329
Molecular FormulaC28H32ClN3O
Molecular Weight462.04 g/mol
Exact Mass461.22
IUPAC Name1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-phenylurea
SMILESO=C(Nc1ccc(Cl)cc1)N(CCCN1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C28H32ClN3O/c29-25-12-14-26(15-13-25)30-28(33)32(27-10-5-2-6-11-27)19-7-18-31-20-16-24(17-21-31)22-23-8-3-1-4-9-23/h1-6,8-15,24H,7,16-22H2,(H,30,33)
InChIKeySZSLHHADHSCODV-UHFFFAOYSA-N
XLogP6.72
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.04
LogP ≤ 56.72
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-phenylurea?
The IUPAC name of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-phenylurea (CID 3008329) is 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-phenylurea.
What is the SMILES notation for 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-phenylurea?
The canonical SMILES for 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-phenylurea is O=C(Nc1ccc(Cl)cc1)N(CCCN1CCC(Cc2ccccc2)CC1)c1ccccc1.
What is the InChIKey of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-phenylurea?
The InChIKey is SZSLHHADHSCODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O/c29-25-12-14-26(15-13-25)30-28(33)32(27-10-5-2-6-11-27)19-7-18-31-20-16-24(17-21-31)22-23-8-3-1-4-9-23/h1-6,8-15,24H,7,16-22H2,(H,30,33).
What are the key properties of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-phenylurea?
1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-phenylurea has a molecular weight of 462.04 g/mol, XLogP of 6.72, 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-phenylurea is sourced from PubChem (CID 3008329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).