1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chlorophenyl)urea

C23H30ClN3O — CID 126711433

IUPAC1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chlorophenyl)urea
SMILESCCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C23H30ClN3O/c1-2-3-14-26-15-12-22(13-16-26)27(18-19-8-5-4-6-9-19)23(28)25-21-11-7-10-20(24)17-21/h4-11,17,22H,2-3,12-16,18H2,1H3,(H,25,28)
InChIKeyPCJBMWGKCSEWKZ-UHFFFAOYSA-N
MW399.97 g/mol
LogP5.64
Rot. Bonds7

About 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chlorophenyl)urea

1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chlorophenyl)urea (PubChem CID 126711433) has the molecular formula C23H30ClN3O and a molecular weight of 399.97 g/mol. Its IUPAC name is 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chlorophenyl)urea
PubChem CID126711433
Molecular FormulaC23H30ClN3O
Molecular Weight399.97 g/mol
Exact Mass399.21
IUPAC Name1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chlorophenyl)urea
SMILESCCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C23H30ClN3O/c1-2-3-14-26-15-12-22(13-16-26)27(18-19-8-5-4-6-9-19)23(28)25-21-11-7-10-20(24)17-21/h4-11,17,22H,2-3,12-16,18H2,1H3,(H,25,28)
InChIKeyPCJBMWGKCSEWKZ-UHFFFAOYSA-N
XLogP5.64
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.97
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chlorophenyl)urea?
The IUPAC name of 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chlorophenyl)urea (CID 126711433) is 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chlorophenyl)urea is CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chlorophenyl)urea?
The InChIKey is PCJBMWGKCSEWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O/c1-2-3-14-26-15-12-22(13-16-26)27(18-19-8-5-4-6-9-19)23(28)25-21-11-7-10-20(24)17-21/h4-11,17,22H,2-3,12-16,18H2,1H3,(H,25,28).
What are the key properties of 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chlorophenyl)urea?
1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chlorophenyl)urea has a molecular weight of 399.97 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chlorophenyl)urea is sourced from PubChem (CID 126711433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).