3-amino-4-[(2,2-dimethylcyclohexyl)amino]-N-ethylbenzamide

C17H27N3O — CID 82990439

IUPAC3-amino-4-[(2,2-dimethylcyclohexyl)amino]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(NC2CCCCC2(C)C)c(N)c1
InChIInChI=1S/C17H27N3O/c1-4-19-16(21)12-8-9-14(13(18)11-12)20-15-7-5-6-10-17(15,2)3/h8-9,11,15,20H,4-7,10,18H2,1-3H3,(H,19,21)
InChIKeyNXBIHSBKITZWFC-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.40
Rot. Bonds4

About 3-amino-4-[(2,2-dimethylcyclohexyl)amino]-N-ethylbenzamide

3-amino-4-[(2,2-dimethylcyclohexyl)amino]-N-ethylbenzamide (PubChem CID 82990439) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-amino-4-[(2,2-dimethylcyclohexyl)amino]-N-ethylbenzamide.

Molecular Properties

Compound Name3-amino-4-[(2,2-dimethylcyclohexyl)amino]-N-ethylbenzamide
PubChem CID82990439
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name3-amino-4-[(2,2-dimethylcyclohexyl)amino]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(NC2CCCCC2(C)C)c(N)c1
InChIInChI=1S/C17H27N3O/c1-4-19-16(21)12-8-9-14(13(18)11-12)20-15-7-5-6-10-17(15,2)3/h8-9,11,15,20H,4-7,10,18H2,1-3H3,(H,19,21)
InChIKeyNXBIHSBKITZWFC-UHFFFAOYSA-N
XLogP3.40
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-amino-4-[(2,2-dimethylcyclohexyl)amino]benzoate
CID 79870537
3-amino-4-[(1,1-dioxothian-4-yl)amino]-N-ethylbenzamide
CID 82989589
4-amino-3-(cyclopentylamino)-N-ethylbenzamide
CID 63360547
3-amino-N-ethyl-4-[(2-methylcyclopropyl)amino]benzamide
CID 82999769
1-N-(2,2-dimethylcyclohexyl)-4-fluorobenzene-1,2-diamine
CID 79860994
3-amino-N-ethyl-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzamide
CID 82990696
4-amino-3-(2-cyclopentylethylamino)-N-ethylbenzamide
CID 63360616
3-amino-N-ethyl-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzamide
CID 82990424
3-amino-N-ethyl-4-[(1-methylpiperidin-3-yl)methylamino]benzamide
CID 82989904
4-amino-N-ethyl-3-[(1-methylcyclopentyl)methylamino]benzamide
CID 63820564
4-[(2,2-dimethylcyclohexyl)amino]-3-fluorobenzoic acid
CID 79873059
3-amino-N-ethyl-4-(oxan-4-ylmethylamino)benzamide
CID 83000421

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2,2-dimethylcyclohexyl)amino]-N-ethylbenzamide?
The IUPAC name of 3-amino-4-[(2,2-dimethylcyclohexyl)amino]-N-ethylbenzamide (CID 82990439) is 3-amino-4-[(2,2-dimethylcyclohexyl)amino]-N-ethylbenzamide.
What is the SMILES notation for 3-amino-4-[(2,2-dimethylcyclohexyl)amino]-N-ethylbenzamide?
The canonical SMILES for 3-amino-4-[(2,2-dimethylcyclohexyl)amino]-N-ethylbenzamide is CCNC(=O)c1ccc(NC2CCCCC2(C)C)c(N)c1.
What is the InChIKey of 3-amino-4-[(2,2-dimethylcyclohexyl)amino]-N-ethylbenzamide?
The InChIKey is NXBIHSBKITZWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-4-19-16(21)12-8-9-14(13(18)11-12)20-15-7-5-6-10-17(15,2)3/h8-9,11,15,20H,4-7,10,18H2,1-3H3,(H,19,21).
What are the key properties of 3-amino-4-[(2,2-dimethylcyclohexyl)amino]-N-ethylbenzamide?
3-amino-4-[(2,2-dimethylcyclohexyl)amino]-N-ethylbenzamide has a molecular weight of 289.42 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2,2-dimethylcyclohexyl)amino]-N-ethylbenzamide is sourced from PubChem (CID 82990439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).