1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-propan-2-ylphenyl)urea

C27H39N3O — CID 126711753

IUPAC1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-propan-2-ylphenyl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(C)C)c2)CC1
InChIInChI=1S/C27H39N3O/c1-5-10-22(4)29-17-15-26(16-18-29)30(20-23-11-7-6-8-12-23)27(31)28-25-14-9-13-24(19-25)21(2)3/h6-9,11-14,19,21-22,26H,5,10,15-18,20H2,1-4H3,(H,28,31)
InChIKeyFEFYRZOTYUDMIE-UHFFFAOYSA-N
MW421.63 g/mol
LogP6.50
Rot. Bonds8

About 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-propan-2-ylphenyl)urea

1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-propan-2-ylphenyl)urea (PubChem CID 126711753) has the molecular formula C27H39N3O and a molecular weight of 421.63 g/mol. Its IUPAC name is 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-propan-2-ylphenyl)urea
PubChem CID126711753
Molecular FormulaC27H39N3O
Molecular Weight421.63 g/mol
Exact Mass421.31
IUPAC Name1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-propan-2-ylphenyl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(C)C)c2)CC1
InChIInChI=1S/C27H39N3O/c1-5-10-22(4)29-17-15-26(16-18-29)30(20-23-11-7-6-8-12-23)27(31)28-25-14-9-13-24(19-25)21(2)3/h6-9,11-14,19,21-22,26H,5,10,15-18,20H2,1-4H3,(H,28,31)
InChIKeyFEFYRZOTYUDMIE-UHFFFAOYSA-N
XLogP6.50
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.63
LogP ≤ 56.50
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-pentan-2-ylpiperidin-4-yl)-3-(3-propan-2-ylphenyl)urea?
The IUPAC name of 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-propan-2-ylphenyl)urea (CID 126711753) is 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-propan-2-ylphenyl)urea?
The canonical SMILES for 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-propan-2-ylphenyl)urea is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(C)C)c2)CC1.
What is the InChIKey of 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-propan-2-ylphenyl)urea?
The InChIKey is FEFYRZOTYUDMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O/c1-5-10-22(4)29-17-15-26(16-18-29)30(20-23-11-7-6-8-12-23)27(31)28-25-14-9-13-24(19-25)21(2)3/h6-9,11-14,19,21-22,26H,5,10,15-18,20H2,1-4H3,(H,28,31).
What are the key properties of 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-propan-2-ylphenyl)urea?
1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-propan-2-ylphenyl)urea has a molecular weight of 421.63 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-propan-2-ylphenyl)urea is sourced from PubChem (CID 126711753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).