1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chloro-4-methylphenyl)urea

C24H32ClN3O — CID 126711306

IUPAC1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chloro-4-methylphenyl)urea
SMILESCCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C24H32ClN3O/c1-3-4-14-27-15-12-22(13-16-27)28(18-20-8-6-5-7-9-20)24(29)26-21-11-10-19(2)23(25)17-21/h5-11,17,22H,3-4,12-16,18H2,1-2H3,(H,26,29)
InChIKeyXYZKHUPDHJJHJN-UHFFFAOYSA-N
MW413.99 g/mol
LogP5.95
Rot. Bonds7

About 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chloro-4-methylphenyl)urea

1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chloro-4-methylphenyl)urea (PubChem CID 126711306) has the molecular formula C24H32ClN3O and a molecular weight of 413.99 g/mol. Its IUPAC name is 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chloro-4-methylphenyl)urea.

Molecular Properties

Compound Name1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chloro-4-methylphenyl)urea
PubChem CID126711306
Molecular FormulaC24H32ClN3O
Molecular Weight413.99 g/mol
Exact Mass413.22
IUPAC Name1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chloro-4-methylphenyl)urea
SMILESCCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C24H32ClN3O/c1-3-4-14-27-15-12-22(13-16-27)28(18-20-8-6-5-7-9-20)24(29)26-21-11-10-19(2)23(25)17-21/h5-11,17,22H,3-4,12-16,18H2,1-2H3,(H,26,29)
InChIKeyXYZKHUPDHJJHJN-UHFFFAOYSA-N
XLogP5.95
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.99
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chloro-4-methylphenyl)urea?
The IUPAC name of 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chloro-4-methylphenyl)urea (CID 126711306) is 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chloro-4-methylphenyl)urea.
What is the SMILES notation for 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chloro-4-methylphenyl)urea?
The canonical SMILES for 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chloro-4-methylphenyl)urea is CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chloro-4-methylphenyl)urea?
The InChIKey is XYZKHUPDHJJHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O/c1-3-4-14-27-15-12-22(13-16-27)28(18-20-8-6-5-7-9-20)24(29)26-21-11-10-19(2)23(25)17-21/h5-11,17,22H,3-4,12-16,18H2,1-2H3,(H,26,29).
What are the key properties of 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chloro-4-methylphenyl)urea?
1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chloro-4-methylphenyl)urea has a molecular weight of 413.99 g/mol, XLogP of 5.95, 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-chloro-4-methylphenyl)urea is sourced from PubChem (CID 126711306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).