1-(1-acetylpiperidin-4-yl)-1-cyclopentyl-3-(3,4-dimethylphenyl)urea

C21H31N3O2 — CID 3241527

IUPAC1-(1-acetylpiperidin-4-yl)-1-cyclopentyl-3-(3,4-dimethylphenyl)urea
SMILESCC(=O)N1CCC(N(C(=O)Nc2ccc(C)c(C)c2)C2CCCC2)CC1
InChIInChI=1S/C21H31N3O2/c1-15-8-9-18(14-16(15)2)22-21(26)24(19-6-4-5-7-19)20-10-12-23(13-11-20)17(3)25/h8-9,14,19-20H,4-7,10-13H2,1-3H3,(H,22,26)
InChIKeyIMWJJRHQJXNPBB-UHFFFAOYSA-N
MW357.50 g/mol
LogP4.09
Rot. Bonds3

About 1-(1-acetylpiperidin-4-yl)-1-cyclopentyl-3-(3,4-dimethylphenyl)urea

1-(1-acetylpiperidin-4-yl)-1-cyclopentyl-3-(3,4-dimethylphenyl)urea (PubChem CID 3241527) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-1-cyclopentyl-3-(3,4-dimethylphenyl)urea.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-1-cyclopentyl-3-(3,4-dimethylphenyl)urea
PubChem CID3241527
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name1-(1-acetylpiperidin-4-yl)-1-cyclopentyl-3-(3,4-dimethylphenyl)urea
SMILESCC(=O)N1CCC(N(C(=O)Nc2ccc(C)c(C)c2)C2CCCC2)CC1
InChIInChI=1S/C21H31N3O2/c1-15-8-9-18(14-16(15)2)22-21(26)24(19-6-4-5-7-19)20-10-12-23(13-11-20)17(3)25/h8-9,14,19-20H,4-7,10-13H2,1-3H3,(H,22,26)
InChIKeyIMWJJRHQJXNPBB-UHFFFAOYSA-N
XLogP4.09
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-1-cyclopentyl-3-(3,4-dimethylphenyl)urea?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-1-cyclopentyl-3-(3,4-dimethylphenyl)urea (CID 3241527) is 1-(1-acetylpiperidin-4-yl)-1-cyclopentyl-3-(3,4-dimethylphenyl)urea.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-1-cyclopentyl-3-(3,4-dimethylphenyl)urea?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-1-cyclopentyl-3-(3,4-dimethylphenyl)urea is CC(=O)N1CCC(N(C(=O)Nc2ccc(C)c(C)c2)C2CCCC2)CC1.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-1-cyclopentyl-3-(3,4-dimethylphenyl)urea?
The InChIKey is IMWJJRHQJXNPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-15-8-9-18(14-16(15)2)22-21(26)24(19-6-4-5-7-19)20-10-12-23(13-11-20)17(3)25/h8-9,14,19-20H,4-7,10-13H2,1-3H3,(H,22,26).
What are the key properties of 1-(1-acetylpiperidin-4-yl)-1-cyclopentyl-3-(3,4-dimethylphenyl)urea?
1-(1-acetylpiperidin-4-yl)-1-cyclopentyl-3-(3,4-dimethylphenyl)urea has a molecular weight of 357.50 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidin-4-yl)-1-cyclopentyl-3-(3,4-dimethylphenyl)urea is sourced from PubChem (CID 3241527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).