N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-nitroanilino)acetamide

C16H23N3O3 — CID 11924611

IUPACN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-nitroanilino)acetamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CNc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O3/c1-11-5-3-8-15(12(11)2)18-16(20)10-17-13-6-4-7-14(9-13)19(21)22/h4,6-7,9,11-12,15,17H,3,5,8,10H2,1-2H3,(H,18,20)/t11-,12-,15+/m1/s1
InChIKeyNGTNILFNVVMJGX-JMSVASOKSA-N
MW305.38 g/mol
LogP2.95
Rot. Bonds5

About N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-nitroanilino)acetamide

N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-nitroanilino)acetamide (PubChem CID 11924611) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-nitroanilino)acetamide.

Molecular Properties

Compound NameN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-nitroanilino)acetamide
PubChem CID11924611
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC NameN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-nitroanilino)acetamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CNc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O3/c1-11-5-3-8-15(12(11)2)18-16(20)10-17-13-6-4-7-14(9-13)19(21)22/h4,6-7,9,11-12,15,17H,3,5,8,10H2,1-2H3,(H,18,20)/t11-,12-,15+/m1/s1
InChIKeyNGTNILFNVVMJGX-JMSVASOKSA-N
XLogP2.95
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.95
H-Bond Donors ≤ 52
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'}

Analyze N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-nitroanilino)acetamide 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

N-(2,3-dimethylcyclohexyl)-2-(4-nitrophenyl)acetamide
CID 51165974
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-nitrophenoxy)acetamide
CID 11907144
2-(2-chloro-4-nitrophenoxy)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11907226
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 11933778
1-(3-nitroanilino)propan-2-one
CID 141021170
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-formyl-4-nitrophenoxy)acetamide
CID 11925852
N-(2,3-dimethylcyclohexyl)-4-nitrobenzamide
CID 3684866
N-(2-methylcyclohexyl)-2-(3-nitrophenoxy)acetamide
CID 18077039
3-O-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 11915725
2,2-dimethyl-N-[3-[[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]amino]phenyl]propanamide
CID 47021509
2,2-dimethyl-N-[3-[[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]amino]phenyl]propanamide
CID 31761761
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 11914750

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-nitroanilino)acetamide?
The IUPAC name of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-nitroanilino)acetamide (CID 11924611) is N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-nitroanilino)acetamide.
What is the SMILES notation for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-nitroanilino)acetamide?
The canonical SMILES for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-nitroanilino)acetamide is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CNc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-nitroanilino)acetamide?
The InChIKey is NGTNILFNVVMJGX-JMSVASOKSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-11-5-3-8-15(12(11)2)18-16(20)10-17-13-6-4-7-14(9-13)19(21)22/h4,6-7,9,11-12,15,17H,3,5,8,10H2,1-2H3,(H,18,20)/t11-,12-,15+/m1/s1.
What are the key properties of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-nitroanilino)acetamide?
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-nitroanilino)acetamide has a molecular weight of 305.38 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-nitroanilino)acetamide is sourced from PubChem (CID 11924611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).