1-benzyl-3-(4-methyl-3-nitrophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea

C25H34N4O3 — CID 126711726

IUPAC1-benzyl-3-(4-methyl-3-nitrophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C25H34N4O3/c1-4-8-20(3)27-15-13-23(14-16-27)28(18-21-9-6-5-7-10-21)25(30)26-22-12-11-19(2)24(17-22)29(31)32/h5-7,9-12,17,20,23H,4,8,13-16,18H2,1-3H3,(H,26,30)
InChIKeyJYIOMQPEOQQZFX-UHFFFAOYSA-N
MW438.57 g/mol
LogP5.59
Rot. Bonds8

About 1-benzyl-3-(4-methyl-3-nitrophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea

1-benzyl-3-(4-methyl-3-nitrophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea (PubChem CID 126711726) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 1-benzyl-3-(4-methyl-3-nitrophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(4-methyl-3-nitrophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
PubChem CID126711726
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name1-benzyl-3-(4-methyl-3-nitrophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C25H34N4O3/c1-4-8-20(3)27-15-13-23(14-16-27)28(18-21-9-6-5-7-10-21)25(30)26-22-12-11-19(2)24(17-22)29(31)32/h5-7,9-12,17,20,23H,4,8,13-16,18H2,1-3H3,(H,26,30)
InChIKeyJYIOMQPEOQQZFX-UHFFFAOYSA-N
XLogP5.59
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-methyl-3-nitrophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The IUPAC name of 1-benzyl-3-(4-methyl-3-nitrophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea (CID 126711726) is 1-benzyl-3-(4-methyl-3-nitrophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 1-benzyl-3-(4-methyl-3-nitrophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 1-benzyl-3-(4-methyl-3-nitrophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-benzyl-3-(4-methyl-3-nitrophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The InChIKey is JYIOMQPEOQQZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-4-8-20(3)27-15-13-23(14-16-27)28(18-21-9-6-5-7-10-21)25(30)26-22-12-11-19(2)24(17-22)29(31)32/h5-7,9-12,17,20,23H,4,8,13-16,18H2,1-3H3,(H,26,30).
What are the key properties of 1-benzyl-3-(4-methyl-3-nitrophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
1-benzyl-3-(4-methyl-3-nitrophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea has a molecular weight of 438.57 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-methyl-3-nitrophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 126711726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).