4-(ethylamino)-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide

C13H15N5O3 — CID 64525971

IUPAC4-(ethylamino)-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide
SMILESCCNc1ccc(C(=O)NCc2ncc[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O3/c1-2-14-10-4-3-9(7-11(10)18(20)21)13(19)17-8-12-15-5-6-16-12/h3-7,14H,2,8H2,1H3,(H,15,16)(H,17,19)
InChIKeyAYBWDSMEQSXZHE-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.68
Rot. Bonds6

About 4-(ethylamino)-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide

4-(ethylamino)-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide (PubChem CID 64525971) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 4-(ethylamino)-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(ethylamino)-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide
PubChem CID64525971
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name4-(ethylamino)-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide
SMILESCCNc1ccc(C(=O)NCc2ncc[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O3/c1-2-14-10-4-3-9(7-11(10)18(20)21)13(19)17-8-12-15-5-6-16-12/h3-7,14H,2,8H2,1H3,(H,15,16)(H,17,19)
InChIKeyAYBWDSMEQSXZHE-UHFFFAOYSA-N
XLogP1.68
TPSA112.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.68
H-Bond Donors ≤ 53
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

3,4-dichloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide
CID 64532271
4-(ethylamino)-3-nitro-N-(1,3-thiazol-5-ylmethyl)benzamide
CID 104579379
4-amino-3-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide
CID 64525774
N-(1H-imidazol-2-ylmethyl)-4-methoxy-2-nitroaniline
CID 54976268
N-ethyl-4-(3-methylbut-2-enylamino)-3-nitrobenzamide
CID 106191298
6-(3,3-dimethylbut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)naphthalene-2-carboxamide
CID 172674466
4-fluoro-5-hydrazinyl-N-(1H-imidazol-2-ylmethyl)-2-nitrobenzamide
CID 64523214
N-ethyl-3-nitro-4-(1H-pyrazol-4-ylmethylamino)benzamide
CID 82991748
N-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide
CID 82993350
4-(ethylamino)-N-(2-methylpentan-3-yl)-3-nitrobenzamide
CID 61465473
N-ethyl-4-(2-methylprop-2-enylamino)-3-nitrobenzamide
CID 114617541
4-(ethylamino)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide
CID 115666689

Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide?
The IUPAC name of 4-(ethylamino)-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide (CID 64525971) is 4-(ethylamino)-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(ethylamino)-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide?
The canonical SMILES for 4-(ethylamino)-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide is CCNc1ccc(C(=O)NCc2ncc[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(ethylamino)-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide?
The InChIKey is AYBWDSMEQSXZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-2-14-10-4-3-9(7-11(10)18(20)21)13(19)17-8-12-15-5-6-16-12/h3-7,14H,2,8H2,1H3,(H,15,16)(H,17,19).
What are the key properties of 4-(ethylamino)-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide?
4-(ethylamino)-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide has a molecular weight of 289.30 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide is sourced from PubChem (CID 64525971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).