2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-nitrobenzamide

C17H26N4O3 — CID 133271563

IUPAC2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-nitrobenzamide
SMILESCC1CCCC(CNc2ccc([N+](=O)[O-])cc2C(N)=O)(N(C)C)C1
InChIInChI=1S/C17H26N4O3/c1-12-5-4-8-17(10-12,20(2)3)11-19-15-7-6-13(21(23)24)9-14(15)16(18)22/h6-7,9,12,19H,4-5,8,10-11H2,1-3H3,(H2,18,22)
InChIKeyFFXGNAIXTGTGNY-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.62
Rot. Bonds6

About 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-nitrobenzamide

2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-nitrobenzamide (PubChem CID 133271563) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-nitrobenzamide.

Molecular Properties

Compound Name2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-nitrobenzamide
PubChem CID133271563
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-nitrobenzamide
SMILESCC1CCCC(CNc2ccc([N+](=O)[O-])cc2C(N)=O)(N(C)C)C1
InChIInChI=1S/C17H26N4O3/c1-12-5-4-8-17(10-12,20(2)3)11-19-15-7-6-13(21(23)24)9-14(15)16(18)22/h6-7,9,12,19H,4-5,8,10-11H2,1-3H3,(H2,18,22)
InChIKeyFFXGNAIXTGTGNY-UHFFFAOYSA-N
XLogP2.62
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.62
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-nitropyrimidin-2-amine
CID 61212119
2-[(1-methylpiperidin-3-yl)methylamino]-5-nitrobenzamide
CID 133454540
5-amino-2-[[1-(dimethylamino)cyclobutyl]methylamino]benzamide
CID 105420168
1-[(2-iodo-4-nitroanilino)methyl]-3-methylcyclohexan-1-ol
CID 66095960
2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-fluorobenzonitrile
CID 63673786
5-nitro-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzamide
CID 104973145
2-[(2-methyl-2-methylsulfanylpropyl)amino]-5-nitrobenzamide
CID 133327327
2-[(1-hydroxycyclohexyl)methylamino]-N-methyl-5-nitrobenzamide
CID 133447679
2-(2-methoxyethylamino)-5-nitrobenzamide
CID 2960673
7-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one
CID 137262376
2-(2-carbamoyl-4-nitroanilino)-2-methylbutanoic acid
CID 79792901
2-amino-N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]benzamide
CID 61210410

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-nitrobenzamide?
The IUPAC name of 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-nitrobenzamide (CID 133271563) is 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-nitrobenzamide.
What is the SMILES notation for 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-nitrobenzamide?
The canonical SMILES for 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-nitrobenzamide is CC1CCCC(CNc2ccc([N+](=O)[O-])cc2C(N)=O)(N(C)C)C1.
What is the InChIKey of 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-nitrobenzamide?
The InChIKey is FFXGNAIXTGTGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-12-5-4-8-17(10-12,20(2)3)11-19-15-7-6-13(21(23)24)9-14(15)16(18)22/h6-7,9,12,19H,4-5,8,10-11H2,1-3H3,(H2,18,22).
What are the key properties of 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-nitrobenzamide?
2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-nitrobenzamide has a molecular weight of 334.42 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-nitrobenzamide is sourced from PubChem (CID 133271563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).