4-amino-N-[2-(1-methylimidazol-2-yl)ethyl]-3-nitrobenzamide

C13H15N5O3 — CID 62186633

IUPAC4-amino-N-[2-(1-methylimidazol-2-yl)ethyl]-3-nitrobenzamide
SMILESCn1ccnc1CCNC(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N5O3/c1-17-7-6-15-12(17)4-5-16-13(19)9-2-3-10(14)11(8-9)18(20)21/h2-3,6-8H,4-5,14H2,1H3,(H,16,19)
InChIKeyNTWNKORENUJPIX-UHFFFAOYSA-N
MW289.30 g/mol
LogP0.88
Rot. Bonds5

About 4-amino-N-[2-(1-methylimidazol-2-yl)ethyl]-3-nitrobenzamide

4-amino-N-[2-(1-methylimidazol-2-yl)ethyl]-3-nitrobenzamide (PubChem CID 62186633) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 4-amino-N-[2-(1-methylimidazol-2-yl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-[2-(1-methylimidazol-2-yl)ethyl]-3-nitrobenzamide
PubChem CID62186633
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name4-amino-N-[2-(1-methylimidazol-2-yl)ethyl]-3-nitrobenzamide
SMILESCn1ccnc1CCNC(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N5O3/c1-17-7-6-15-12(17)4-5-16-13(19)9-2-3-10(14)11(8-9)18(20)21/h2-3,6-8H,4-5,14H2,1H3,(H,16,19)
InChIKeyNTWNKORENUJPIX-UHFFFAOYSA-N
XLogP0.88
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1-methylimidazol-2-yl)ethyl]-3-sulfanylbenzamide
CID 107027461
2,6-dichloro-N-[2-(1-methylimidazol-2-yl)ethyl]pyridine-4-carboxamide
CID 61217931
6-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid
CID 81447901
4-amino-3-fluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 63295986
4-amino-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
CID 26076514
N-[2-(1-methylimidazol-2-yl)ethyl]-4-(propylsulfamoyl)benzamide
CID 91834351
N-[2-(4-amino-3-nitrophenyl)ethyl]-3,4-difluorobenzamide
CID 67494921
4-amino-1-ethyl-N-[2-(1-methylimidazol-2-yl)ethyl]pyrazole-5-carboxamide
CID 65359190
4-amino-N-(3-butoxypropyl)-3-nitrobenzamide
CID 27682777
4-amino-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitrobenzamide
CID 49082954
methyl 4-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzoate
CID 115512525
4-amino-N-[2-(4-tert-butylphenoxy)ethyl]-3-nitrobenzamide
CID 27861722

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(1-methylimidazol-2-yl)ethyl]-3-nitrobenzamide?
The IUPAC name of 4-amino-N-[2-(1-methylimidazol-2-yl)ethyl]-3-nitrobenzamide (CID 62186633) is 4-amino-N-[2-(1-methylimidazol-2-yl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-[2-(1-methylimidazol-2-yl)ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-[2-(1-methylimidazol-2-yl)ethyl]-3-nitrobenzamide is Cn1ccnc1CCNC(=O)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-amino-N-[2-(1-methylimidazol-2-yl)ethyl]-3-nitrobenzamide?
The InChIKey is NTWNKORENUJPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-17-7-6-15-12(17)4-5-16-13(19)9-2-3-10(14)11(8-9)18(20)21/h2-3,6-8H,4-5,14H2,1H3,(H,16,19).
What are the key properties of 4-amino-N-[2-(1-methylimidazol-2-yl)ethyl]-3-nitrobenzamide?
4-amino-N-[2-(1-methylimidazol-2-yl)ethyl]-3-nitrobenzamide has a molecular weight of 289.30 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(1-methylimidazol-2-yl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 62186633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).