3-cyclohexyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]propanamide

C22H23N3O4 — CID 4058209

IUPAC3-cyclohexyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]propanamide
SMILESO=C(CCC1CCCCC1)Nc1ccccc1-c1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C22H23N3O4/c26-21(13-10-15-6-2-1-3-7-15)23-18-9-5-4-8-17(18)22-24-19-12-11-16(25(27)28)14-20(19)29-22/h4-5,8-9,11-12,14-15H,1-3,6-7,10,13H2,(H,23,26)
InChIKeyJIHDVJVHXUWXGV-UHFFFAOYSA-N
MW393.44 g/mol
LogP5.70
Rot. Bonds6

About 3-cyclohexyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]propanamide

3-cyclohexyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]propanamide (PubChem CID 4058209) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-cyclohexyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-cyclohexyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]propanamide
PubChem CID4058209
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name3-cyclohexyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]propanamide
SMILESO=C(CCC1CCCCC1)Nc1ccccc1-c1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C22H23N3O4/c26-21(13-10-15-6-2-1-3-7-15)23-18-9-5-4-8-17(18)22-24-19-12-11-16(25(27)28)14-20(19)29-22/h4-5,8-9,11-12,14-15H,1-3,6-7,10,13H2,(H,23,26)
InChIKeyJIHDVJVHXUWXGV-UHFFFAOYSA-N
XLogP5.70
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.44
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-cyclohexyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-butyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]cyclohexane-1-carboxamide
CID 4096409
3,5-dinitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5048093
4-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3646590
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 4525881
N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]-4-phenylbenzamide
CID 3646592
4-chloro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 4168190
3-cyclohexyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 4129775
2-methyl-3-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5049639
2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]pentanamide
CID 4533523
N-(2-cyclopentylethyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881137
3-cyclohexyl-N-(5-nitro-2-pyridinyl)propanamide
CID 3850137
2-chloroethyl N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]carbamate
CID 4177914

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]propanamide?
The IUPAC name of 3-cyclohexyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]propanamide (CID 4058209) is 3-cyclohexyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]propanamide.
What is the SMILES notation for 3-cyclohexyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]propanamide?
The canonical SMILES for 3-cyclohexyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]propanamide is O=C(CCC1CCCCC1)Nc1ccccc1-c1nc2ccc([N+](=O)[O-])cc2o1.
What is the InChIKey of 3-cyclohexyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]propanamide?
The InChIKey is JIHDVJVHXUWXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c26-21(13-10-15-6-2-1-3-7-15)23-18-9-5-4-8-17(18)22-24-19-12-11-16(25(27)28)14-20(19)29-22/h4-5,8-9,11-12,14-15H,1-3,6-7,10,13H2,(H,23,26).
What are the key properties of 3-cyclohexyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]propanamide?
3-cyclohexyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]propanamide has a molecular weight of 393.44 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]propanamide is sourced from PubChem (CID 4058209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).