1-benzyl-1-(1-butylpiperidin-4-yl)-3-(2-chloro-5-methoxyphenyl)urea

C24H32ClN3O2 — CID 140907556

IUPAC1-benzyl-1-(1-butylpiperidin-4-yl)-3-(2-chloro-5-methoxyphenyl)urea
SMILESCCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(OC)ccc2Cl)CC1
InChIInChI=1S/C24H32ClN3O2/c1-3-4-14-27-15-12-20(13-16-27)28(18-19-8-6-5-7-9-19)24(29)26-23-17-21(30-2)10-11-22(23)25/h5-11,17,20H,3-4,12-16,18H2,1-2H3,(H,26,29)
InChIKeyCBSYHHOLTUOXNE-UHFFFAOYSA-N
MW429.99 g/mol
LogP5.65
Rot. Bonds8

About 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(2-chloro-5-methoxyphenyl)urea

1-benzyl-1-(1-butylpiperidin-4-yl)-3-(2-chloro-5-methoxyphenyl)urea (PubChem CID 140907556) has the molecular formula C24H32ClN3O2 and a molecular weight of 429.99 g/mol. Its IUPAC name is 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(2-chloro-5-methoxyphenyl)urea.

Molecular Properties

Compound Name1-benzyl-1-(1-butylpiperidin-4-yl)-3-(2-chloro-5-methoxyphenyl)urea
PubChem CID140907556
Molecular FormulaC24H32ClN3O2
Molecular Weight429.99 g/mol
Exact Mass429.22
IUPAC Name1-benzyl-1-(1-butylpiperidin-4-yl)-3-(2-chloro-5-methoxyphenyl)urea
SMILESCCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(OC)ccc2Cl)CC1
InChIInChI=1S/C24H32ClN3O2/c1-3-4-14-27-15-12-20(13-16-27)28(18-19-8-6-5-7-9-19)24(29)26-23-17-21(30-2)10-11-22(23)25/h5-11,17,20H,3-4,12-16,18H2,1-2H3,(H,26,29)
InChIKeyCBSYHHOLTUOXNE-UHFFFAOYSA-N
XLogP5.65
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.99
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(2-chloro-5-methoxyphenyl)urea?
The IUPAC name of 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(2-chloro-5-methoxyphenyl)urea (CID 140907556) is 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(2-chloro-5-methoxyphenyl)urea.
What is the SMILES notation for 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(2-chloro-5-methoxyphenyl)urea?
The canonical SMILES for 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(2-chloro-5-methoxyphenyl)urea is CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(OC)ccc2Cl)CC1.
What is the InChIKey of 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(2-chloro-5-methoxyphenyl)urea?
The InChIKey is CBSYHHOLTUOXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O2/c1-3-4-14-27-15-12-20(13-16-27)28(18-19-8-6-5-7-9-19)24(29)26-23-17-21(30-2)10-11-22(23)25/h5-11,17,20H,3-4,12-16,18H2,1-2H3,(H,26,29).
What are the key properties of 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(2-chloro-5-methoxyphenyl)urea?
1-benzyl-1-(1-butylpiperidin-4-yl)-3-(2-chloro-5-methoxyphenyl)urea has a molecular weight of 429.99 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(2-chloro-5-methoxyphenyl)urea is sourced from PubChem (CID 140907556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).