4-[(3,4-dimethylcyclohexyl)amino]-3-nitrobenzamide

C15H21N3O3 — CID 64743861

IUPAC4-[(3,4-dimethylcyclohexyl)amino]-3-nitrobenzamide
SMILESCC1CCC(Nc2ccc(C(N)=O)cc2[N+](=O)[O-])CC1C
InChIInChI=1S/C15H21N3O3/c1-9-3-5-12(7-10(9)2)17-13-6-4-11(15(16)19)8-14(13)18(20)21/h4,6,8-10,12,17H,3,5,7H2,1-2H3,(H2,16,19)
InChIKeyAXDDCJUMRMODGD-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.93
Rot. Bonds4

About 4-[(3,4-dimethylcyclohexyl)amino]-3-nitrobenzamide

4-[(3,4-dimethylcyclohexyl)amino]-3-nitrobenzamide (PubChem CID 64743861) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[(3,4-dimethylcyclohexyl)amino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(3,4-dimethylcyclohexyl)amino]-3-nitrobenzamide
PubChem CID64743861
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name4-[(3,4-dimethylcyclohexyl)amino]-3-nitrobenzamide
SMILESCC1CCC(Nc2ccc(C(N)=O)cc2[N+](=O)[O-])CC1C
InChIInChI=1S/C15H21N3O3/c1-9-3-5-12(7-10(9)2)17-13-6-4-11(15(16)19)8-14(13)18(20)21/h4,6,8-10,12,17H,3,5,7H2,1-2H3,(H2,16,19)
InChIKeyAXDDCJUMRMODGD-UHFFFAOYSA-N
XLogP2.93
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.93
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

4-[(3-methylsulfanylcyclopentyl)amino]-3-nitrobenzamide
CID 103704122
4-[(2-methyloxan-4-yl)amino]-3-nitrobenzamide
CID 103889115
3-amino-4-[(3,4-dimethylcyclohexyl)amino]benzamide
CID 64738505
4-[(3-aminocyclobutyl)amino]-3-nitrobenzamide
CID 43599311
4-[(1-methylsulfonylpiperidin-4-yl)amino]-3-nitrobenzamide
CID 24592331
3-nitro-4-(oxan-3-ylamino)benzamide
CID 55189150
4-[(1-methyl-6-oxopiperidin-3-yl)amino]-3-nitrobenzamide
CID 64669798
5-chloro-N-(3,4-dimethylcyclohexyl)-2-nitroaniline
CID 64733980
4-[[2-(hydroxymethyl)cyclopentyl]amino]-3-nitrobenzamide
CID 103703671
4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-nitrobenzamide
CID 43400441
N-methyl-4-[(2-methylpiperidin-4-yl)amino]-3-nitrobenzamide
CID 106995963
3-(cyclohexylamino)-4-nitrobenzamide
CID 82994813

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethylcyclohexyl)amino]-3-nitrobenzamide?
The IUPAC name of 4-[(3,4-dimethylcyclohexyl)amino]-3-nitrobenzamide (CID 64743861) is 4-[(3,4-dimethylcyclohexyl)amino]-3-nitrobenzamide.
What is the SMILES notation for 4-[(3,4-dimethylcyclohexyl)amino]-3-nitrobenzamide?
The canonical SMILES for 4-[(3,4-dimethylcyclohexyl)amino]-3-nitrobenzamide is CC1CCC(Nc2ccc(C(N)=O)cc2[N+](=O)[O-])CC1C.
What is the InChIKey of 4-[(3,4-dimethylcyclohexyl)amino]-3-nitrobenzamide?
The InChIKey is AXDDCJUMRMODGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-9-3-5-12(7-10(9)2)17-13-6-4-11(15(16)19)8-14(13)18(20)21/h4,6,8-10,12,17H,3,5,7H2,1-2H3,(H2,16,19).
What are the key properties of 4-[(3,4-dimethylcyclohexyl)amino]-3-nitrobenzamide?
4-[(3,4-dimethylcyclohexyl)amino]-3-nitrobenzamide has a molecular weight of 291.35 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethylcyclohexyl)amino]-3-nitrobenzamide is sourced from PubChem (CID 64743861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).