3-[(2,3-dimethylcyclohexyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide

C18H27N3O3 — CID 112810330

IUPAC3-[(2,3-dimethylcyclohexyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CCNC1CCCC(C)C1C
InChIInChI=1S/C18H27N3O3/c1-12-5-4-6-17(14(12)3)19-10-9-18(22)20-16-8-7-15(21(23)24)11-13(16)2/h7-8,11-12,14,17,19H,4-6,9-10H2,1-3H3,(H,20,22)
InChIKeyYQKXGEKHLKTQKS-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.65
Rot. Bonds6

About 3-[(2,3-dimethylcyclohexyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide

3-[(2,3-dimethylcyclohexyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide (PubChem CID 112810330) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 3-[(2,3-dimethylcyclohexyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[(2,3-dimethylcyclohexyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide
PubChem CID112810330
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name3-[(2,3-dimethylcyclohexyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CCNC1CCCC(C)C1C
InChIInChI=1S/C18H27N3O3/c1-12-5-4-6-17(14(12)3)19-10-9-18(22)20-16-8-7-15(21(23)24)11-13(16)2/h7-8,11-12,14,17,19H,4-6,9-10H2,1-3H3,(H,20,22)
InChIKeyYQKXGEKHLKTQKS-UHFFFAOYSA-N
XLogP3.65
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.65
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'}

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Related Compounds

3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697
N-(3,5-dimethoxyphenyl)-2-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]-5-nitrobenzamide
CID 44522298
N-(4-chloro-2-nitrophenyl)-2-[(2,3-dimethylcyclohexyl)amino]acetamide
CID 112770341
methyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
CID 2844064
3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 110921497
trans-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8019633
N-(2-methyl-4-nitrophenyl)cyclopropanecarboxamide
CID 2792229
N-(2,3-dimethylcyclohexyl)-2-(4-nitrophenyl)acetamide
CID 51165974
2-amino-N-(2-methyl-4-nitrophenyl)cyclopentane-1-carboxamide
CID 64824134
2-(2-methyl-4-nitroanilino)cyclohexan-1-ol
CID 62359446
N-(2-methyl-4-nitrophenyl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetamide
CID 7409447
5-amino-4-methyl-N-(2-methyl-4-nitrophenyl)pentanamide
CID 82011572

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethylcyclohexyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide?
The IUPAC name of 3-[(2,3-dimethylcyclohexyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide (CID 112810330) is 3-[(2,3-dimethylcyclohexyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide.
What is the SMILES notation for 3-[(2,3-dimethylcyclohexyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide?
The canonical SMILES for 3-[(2,3-dimethylcyclohexyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)CCNC1CCCC(C)C1C.
What is the InChIKey of 3-[(2,3-dimethylcyclohexyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide?
The InChIKey is YQKXGEKHLKTQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-12-5-4-6-17(14(12)3)19-10-9-18(22)20-16-8-7-15(21(23)24)11-13(16)2/h7-8,11-12,14,17,19H,4-6,9-10H2,1-3H3,(H,20,22).
What are the key properties of 3-[(2,3-dimethylcyclohexyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide?
3-[(2,3-dimethylcyclohexyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide has a molecular weight of 333.43 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethylcyclohexyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide is sourced from PubChem (CID 112810330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).