3-(1H-imidazol-5-ylmethylamino)-N,N-dimethyl-4-nitrobenzamide

C13H15N5O3 — CID 82990886

IUPAC3-(1H-imidazol-5-ylmethylamino)-N,N-dimethyl-4-nitrobenzamide
SMILESCN(C)C(=O)c1ccc([N+](=O)[O-])c(NCc2cnc[nH]2)c1
InChIInChI=1S/C13H15N5O3/c1-17(2)13(19)9-3-4-12(18(20)21)11(5-9)15-7-10-6-14-8-16-10/h3-6,8,15H,7H2,1-2H3,(H,14,16)
InChIKeyFXCXNDRHFMGRFZ-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.63
Rot. Bonds5

About 3-(1H-imidazol-5-ylmethylamino)-N,N-dimethyl-4-nitrobenzamide

3-(1H-imidazol-5-ylmethylamino)-N,N-dimethyl-4-nitrobenzamide (PubChem CID 82990886) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 3-(1H-imidazol-5-ylmethylamino)-N,N-dimethyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-(1H-imidazol-5-ylmethylamino)-N,N-dimethyl-4-nitrobenzamide
PubChem CID82990886
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name3-(1H-imidazol-5-ylmethylamino)-N,N-dimethyl-4-nitrobenzamide
SMILESCN(C)C(=O)c1ccc([N+](=O)[O-])c(NCc2cnc[nH]2)c1
InChIInChI=1S/C13H15N5O3/c1-17(2)13(19)9-3-4-12(18(20)21)11(5-9)15-7-10-6-14-8-16-10/h3-6,8,15H,7H2,1-2H3,(H,14,16)
InChIKeyFXCXNDRHFMGRFZ-UHFFFAOYSA-N
XLogP1.63
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.63
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,N-dimethyl-3-(3-methylsulfanylpropylamino)-4-nitrobenzamide
CID 82988556
3-(but-3-ynylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82988689
3-(2-methoxyethylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82989241
N,N-dimethyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide
CID 82990669
N,N-dimethyl-3-[[3-(methylamino)-3-oxopropyl]amino]-4-nitrobenzamide
CID 82990657
3-(3-ethoxypropylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82990387
3-[(2-amino-3-hydroxybutyl)amino]-N,N-dimethyl-4-nitrobenzamide
CID 82990915
N,N-dimethyl-3-(4-methylpentylamino)-4-nitrobenzamide
CID 82990644
3-(1,3-dihydroxypropan-2-ylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82988962
2-bromo-N-(1H-imidazol-5-ylmethyl)-5-methyl-4-nitroaniline
CID 114048079
N,N-dimethyl-3-nitro-4-(2H-tetrazol-5-ylmethylamino)benzamide
CID 82991354
2-[4-(dimethylcarbamoyl)-2-nitroanilino]acetic acid
CID 82989393

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-ylmethylamino)-N,N-dimethyl-4-nitrobenzamide?
The IUPAC name of 3-(1H-imidazol-5-ylmethylamino)-N,N-dimethyl-4-nitrobenzamide (CID 82990886) is 3-(1H-imidazol-5-ylmethylamino)-N,N-dimethyl-4-nitrobenzamide.
What is the SMILES notation for 3-(1H-imidazol-5-ylmethylamino)-N,N-dimethyl-4-nitrobenzamide?
The canonical SMILES for 3-(1H-imidazol-5-ylmethylamino)-N,N-dimethyl-4-nitrobenzamide is CN(C)C(=O)c1ccc([N+](=O)[O-])c(NCc2cnc[nH]2)c1.
What is the InChIKey of 3-(1H-imidazol-5-ylmethylamino)-N,N-dimethyl-4-nitrobenzamide?
The InChIKey is FXCXNDRHFMGRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-17(2)13(19)9-3-4-12(18(20)21)11(5-9)15-7-10-6-14-8-16-10/h3-6,8,15H,7H2,1-2H3,(H,14,16).
What are the key properties of 3-(1H-imidazol-5-ylmethylamino)-N,N-dimethyl-4-nitrobenzamide?
3-(1H-imidazol-5-ylmethylamino)-N,N-dimethyl-4-nitrobenzamide has a molecular weight of 289.30 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-ylmethylamino)-N,N-dimethyl-4-nitrobenzamide is sourced from PubChem (CID 82990886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).