4-(dimethylamino)-N-[(E)-(3-methyl-2-nitroimidazol-4-yl)methylideneamino]benzamide

C14H16N6O3 — CID 54611083

IUPAC4-(dimethylamino)-N-[(E)-(3-methyl-2-nitroimidazol-4-yl)methylideneamino]benzamide
SMILESCN(C)c1ccc(C(=O)N/N=C/c2cnc([N+](=O)[O-])n2C)cc1
InChIInChI=1S/C14H16N6O3/c1-18(2)11-6-4-10(5-7-11)13(21)17-16-9-12-8-15-14(19(12)3)20(22)23/h4-9H,1-3H3,(H,17,21)/b16-9+
InChIKeyCOUFTRQRUVEISF-CXUHLZMHSA-N
MW316.32 g/mol
LogP1.16
Rot. Bonds5

About 4-(dimethylamino)-N-[(E)-(3-methyl-2-nitroimidazol-4-yl)methylideneamino]benzamide

4-(dimethylamino)-N-[(E)-(3-methyl-2-nitroimidazol-4-yl)methylideneamino]benzamide (PubChem CID 54611083) has the molecular formula C14H16N6O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[(E)-(3-methyl-2-nitroimidazol-4-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[(E)-(3-methyl-2-nitroimidazol-4-yl)methylideneamino]benzamide
PubChem CID54611083
Molecular FormulaC14H16N6O3
Molecular Weight316.32 g/mol
Exact Mass316.13
IUPAC Name4-(dimethylamino)-N-[(E)-(3-methyl-2-nitroimidazol-4-yl)methylideneamino]benzamide
SMILESCN(C)c1ccc(C(=O)N/N=C/c2cnc([N+](=O)[O-])n2C)cc1
InChIInChI=1S/C14H16N6O3/c1-18(2)11-6-4-10(5-7-11)13(21)17-16-9-12-8-15-14(19(12)3)20(22)23/h4-9H,1-3H3,(H,17,21)/b16-9+
InChIKeyCOUFTRQRUVEISF-CXUHLZMHSA-N
XLogP1.16
TPSA105.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

4-(dimethylamino)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44593523
N-[[4-(dimethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzamide
CID 4064288
N-[3-[4-(dimethylamino)phenyl]prop-2-enylideneamino]-4-nitrobenzamide
CID 6798224
4-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]benzamide
CID 5340804
N-[(4-acetamidophenyl)methylideneamino]-4-(dimethylamino)benzamide
CID 4105739
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]pyridine-4-carboxamide;hydrate
CID 21230438
4-(dimethylamino)-N-[[4-[4-[[[4-(dimethylamino)benzoyl]hydrazinylidene]methyl]phenoxy]phenyl]methylideneamino]benzamide
CID 75965267
4-(dimethylamino)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 5335033
N-[(Z)-(2-chlorophenyl)methylideneamino]-4-(dimethylamino)benzamide
CID 6172930
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 5443006
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(E)-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-3-oxoprop-1-enyl]benzamide
CID 89119525
N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 6874457

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[(E)-(3-methyl-2-nitroimidazol-4-yl)methylideneamino]benzamide?
The IUPAC name of 4-(dimethylamino)-N-[(E)-(3-methyl-2-nitroimidazol-4-yl)methylideneamino]benzamide (CID 54611083) is 4-(dimethylamino)-N-[(E)-(3-methyl-2-nitroimidazol-4-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-(dimethylamino)-N-[(E)-(3-methyl-2-nitroimidazol-4-yl)methylideneamino]benzamide?
The canonical SMILES for 4-(dimethylamino)-N-[(E)-(3-methyl-2-nitroimidazol-4-yl)methylideneamino]benzamide is CN(C)c1ccc(C(=O)N/N=C/c2cnc([N+](=O)[O-])n2C)cc1.
What is the InChIKey of 4-(dimethylamino)-N-[(E)-(3-methyl-2-nitroimidazol-4-yl)methylideneamino]benzamide?
The InChIKey is COUFTRQRUVEISF-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H16N6O3/c1-18(2)11-6-4-10(5-7-11)13(21)17-16-9-12-8-15-14(19(12)3)20(22)23/h4-9H,1-3H3,(H,17,21)/b16-9+.
What are the key properties of 4-(dimethylamino)-N-[(E)-(3-methyl-2-nitroimidazol-4-yl)methylideneamino]benzamide?
4-(dimethylamino)-N-[(E)-(3-methyl-2-nitroimidazol-4-yl)methylideneamino]benzamide has a molecular weight of 316.32 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[(E)-(3-methyl-2-nitroimidazol-4-yl)methylideneamino]benzamide is sourced from PubChem (CID 54611083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).