1-benzyl-3-(3,4-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea

C26H37N3O — CID 126711432

IUPAC1-benzyl-3-(3,4-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C26H37N3O/c1-5-9-22(4)28-16-14-25(15-17-28)29(19-23-10-7-6-8-11-23)26(30)27-24-13-12-20(2)21(3)18-24/h6-8,10-13,18,22,25H,5,9,14-17,19H2,1-4H3,(H,27,30)
InChIKeyBZLXKLFKMRNCAS-UHFFFAOYSA-N
MW407.60 g/mol
LogP5.99
Rot. Bonds7

About 1-benzyl-3-(3,4-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea

1-benzyl-3-(3,4-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea (PubChem CID 126711432) has the molecular formula C26H37N3O and a molecular weight of 407.60 g/mol. Its IUPAC name is 1-benzyl-3-(3,4-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(3,4-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
PubChem CID126711432
Molecular FormulaC26H37N3O
Molecular Weight407.60 g/mol
Exact Mass407.29
IUPAC Name1-benzyl-3-(3,4-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C26H37N3O/c1-5-9-22(4)28-16-14-25(15-17-28)29(19-23-10-7-6-8-11-23)26(30)27-24-13-12-20(2)21(3)18-24/h6-8,10-13,18,22,25H,5,9,14-17,19H2,1-4H3,(H,27,30)
InChIKeyBZLXKLFKMRNCAS-UHFFFAOYSA-N
XLogP5.99
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3,4-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The IUPAC name of 1-benzyl-3-(3,4-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea (CID 126711432) is 1-benzyl-3-(3,4-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 1-benzyl-3-(3,4-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 1-benzyl-3-(3,4-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C)c(C)c2)CC1.
What is the InChIKey of 1-benzyl-3-(3,4-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The InChIKey is BZLXKLFKMRNCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O/c1-5-9-22(4)28-16-14-25(15-17-28)29(19-23-10-7-6-8-11-23)26(30)27-24-13-12-20(2)21(3)18-24/h6-8,10-13,18,22,25H,5,9,14-17,19H2,1-4H3,(H,27,30).
What are the key properties of 1-benzyl-3-(3,4-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
1-benzyl-3-(3,4-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea has a molecular weight of 407.60 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3,4-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 126711432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).