N-(1-amino-4-methylpentan-2-yl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride

C13H24ClN5O3 — CID 119586069

IUPACN-(1-amino-4-methylpentan-2-yl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride
SMILESCc1nc([N+](=O)[O-])cn1CCC(=O)NC(CN)CC(C)C.Cl
InChIInChI=1S/C13H23N5O3.ClH/c1-9(2)6-11(7-14)16-13(19)4-5-17-8-12(18(20)21)15-10(17)3;/h8-9,11H,4-7,14H2,1-3H3,(H,16,19);1H
InChIKeyHBKVNGMWBWZWCW-UHFFFAOYSA-N
MW333.82 g/mol
LogP1.40
Rot. Bonds8

About N-(1-amino-4-methylpentan-2-yl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride

N-(1-amino-4-methylpentan-2-yl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride (PubChem CID 119586069) has the molecular formula C13H24ClN5O3 and a molecular weight of 333.82 g/mol. Its IUPAC name is N-(1-amino-4-methylpentan-2-yl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride.

Molecular Properties

Compound NameN-(1-amino-4-methylpentan-2-yl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride
PubChem CID119586069
Molecular FormulaC13H24ClN5O3
Molecular Weight333.82 g/mol
Exact Mass333.16
IUPAC NameN-(1-amino-4-methylpentan-2-yl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride
SMILESCc1nc([N+](=O)[O-])cn1CCC(=O)NC(CN)CC(C)C.Cl
InChIInChI=1S/C13H23N5O3.ClH/c1-9(2)6-11(7-14)16-13(19)4-5-17-8-12(18(20)21)15-10(17)3;/h8-9,11H,4-7,14H2,1-3H3,(H,16,19);1H
InChIKeyHBKVNGMWBWZWCW-UHFFFAOYSA-N
XLogP1.40
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 51.40
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 N-(1-amino-4-methylpentan-2-yl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride 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

(2R)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]propanoic acid
CID 119370102
(2R)-3-methyl-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]butanoic acid
CID 119369008
3-(2-methyl-4-nitroimidazol-1-yl)-N-phenylpropanamide
CID 48732586
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 119572968
N-[2-(cycloheptylamino)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride
CID 119619615
N-(2-amino-1-cyclohexylethyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide;hydrochloride
CID 119590097
methyl 2-[2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]ethoxy]acetate
CID 154866189
N-(3-chlorophenyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 48732615
ethyl 4-(2-methyl-4-nitroimidazol-1-yl)butanoate
CID 23274579
N-[1,2-bis(3-fluorophenyl)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 49011641
N-(1-amino-2-methylpropan-2-yl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide;hydrochloride
CID 119522602
N-(1-adamantylmethyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 48981870

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4-methylpentan-2-yl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride?
The IUPAC name of N-(1-amino-4-methylpentan-2-yl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride (CID 119586069) is N-(1-amino-4-methylpentan-2-yl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride.
What is the SMILES notation for N-(1-amino-4-methylpentan-2-yl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride?
The canonical SMILES for N-(1-amino-4-methylpentan-2-yl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride is Cc1nc([N+](=O)[O-])cn1CCC(=O)NC(CN)CC(C)C.Cl.
What is the InChIKey of N-(1-amino-4-methylpentan-2-yl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride?
The InChIKey is HBKVNGMWBWZWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3.ClH/c1-9(2)6-11(7-14)16-13(19)4-5-17-8-12(18(20)21)15-10(17)3;/h8-9,11H,4-7,14H2,1-3H3,(H,16,19);1H.
What are the key properties of N-(1-amino-4-methylpentan-2-yl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride?
N-(1-amino-4-methylpentan-2-yl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride has a molecular weight of 333.82 g/mol, XLogP of 1.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-4-methylpentan-2-yl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride is sourced from PubChem (CID 119586069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).