2,2-dimethyl-N-[3-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]phenyl]propanamide

C18H23N5O4 — CID 48732993

IUPAC2,2-dimethyl-N-[3-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]phenyl]propanamide
SMILESCc1nc([N+](=O)[O-])cn1CCC(=O)Nc1cccc(NC(=O)C(C)(C)C)c1
InChIInChI=1S/C18H23N5O4/c1-12-19-15(23(26)27)11-22(12)9-8-16(24)20-13-6-5-7-14(10-13)21-17(25)18(2,3)4/h5-7,10-11H,8-9H2,1-4H3,(H,20,24)(H,21,25)
InChIKeyCIENARKYRKCMBY-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.11
Rot. Bonds6

About 2,2-dimethyl-N-[3-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]phenyl]propanamide

2,2-dimethyl-N-[3-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]phenyl]propanamide (PubChem CID 48732993) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is 2,2-dimethyl-N-[3-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]phenyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[3-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]phenyl]propanamide
PubChem CID48732993
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name2,2-dimethyl-N-[3-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]phenyl]propanamide
SMILESCc1nc([N+](=O)[O-])cn1CCC(=O)Nc1cccc(NC(=O)C(C)(C)C)c1
InChIInChI=1S/C18H23N5O4/c1-12-19-15(23(26)27)11-22(12)9-8-16(24)20-13-6-5-7-14(10-13)21-17(25)18(2,3)4/h5-7,10-11H,8-9H2,1-4H3,(H,20,24)(H,21,25)
InChIKeyCIENARKYRKCMBY-UHFFFAOYSA-N
XLogP3.11
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-N-[3-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chlorophenyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 48732615
3-(2-methyl-4-nitroimidazol-1-yl)-N-phenylpropanamide
CID 48732586
N-[3-(ethylaminomethyl)phenyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 119438077
2-(2-methyl-4-nitroimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1153856
2-(2-methyl-4-nitroimidazol-1-yl)-N-phenylacetamide
CID 42644444
N-(3,4-dimethylphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 777205
N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 111441956
(2R)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]propanoic acid
CID 119370102
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 119572968
N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 5019372
1-anilino-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one
CID 71592020
(2R)-3-methyl-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]butanoic acid
CID 119369008

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[3-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]phenyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[3-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]phenyl]propanamide (CID 48732993) is 2,2-dimethyl-N-[3-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]phenyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[3-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]phenyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[3-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]phenyl]propanamide is Cc1nc([N+](=O)[O-])cn1CCC(=O)Nc1cccc(NC(=O)C(C)(C)C)c1.
What is the InChIKey of 2,2-dimethyl-N-[3-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]phenyl]propanamide?
The InChIKey is CIENARKYRKCMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-12-19-15(23(26)27)11-22(12)9-8-16(24)20-13-6-5-7-14(10-13)21-17(25)18(2,3)4/h5-7,10-11H,8-9H2,1-4H3,(H,20,24)(H,21,25).
What are the key properties of 2,2-dimethyl-N-[3-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]phenyl]propanamide?
2,2-dimethyl-N-[3-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]phenyl]propanamide has a molecular weight of 373.41 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[3-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]phenyl]propanamide is sourced from PubChem (CID 48732993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).