N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide;hydrochloride

C12H22ClN5O3 — CID 119654002

IUPACN-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide;hydrochloride
SMILESCc1nc([N+](=O)[O-])cn1CC(=O)N(C)CC(C)(C)CN.Cl
InChIInChI=1S/C12H21N5O3.ClH/c1-9-14-10(17(19)20)5-16(9)6-11(18)15(4)8-12(2,3)7-13;/h5H,6-8,13H2,1-4H3;1H
InChIKeyVOYBKAOQGJGUEG-UHFFFAOYSA-N
MW319.79 g/mol
LogP0.96
Rot. Bonds6

About N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide;hydrochloride

N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide;hydrochloride (PubChem CID 119654002) has the molecular formula C12H22ClN5O3 and a molecular weight of 319.79 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide;hydrochloride
PubChem CID119654002
Molecular FormulaC12H22ClN5O3
Molecular Weight319.79 g/mol
Exact Mass319.14
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide;hydrochloride
SMILESCc1nc([N+](=O)[O-])cn1CC(=O)N(C)CC(C)(C)CN.Cl
InChIInChI=1S/C12H21N5O3.ClH/c1-9-14-10(17(19)20)5-16(9)6-11(18)15(4)8-12(2,3)7-13;/h5H,6-8,13H2,1-4H3;1H
InChIKeyVOYBKAOQGJGUEG-UHFFFAOYSA-N
XLogP0.96
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 50.96
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-(1-amino-2-methylpropan-2-yl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide;hydrochloride
CID 119522602
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(4-nitropyrazol-1-yl)acetamide
CID 119653864
N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 47082550
N-(2-amino-2-ethylbutyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 119641118
N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(4-nitropyrazol-1-yl)propanamide;hydrochloride
CID 119654576
ethyl 4-(2-methyl-4-nitroimidazol-1-yl)butanoate
CID 23274579
1-(4-methylanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one
CID 71592021
1-anilino-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one
CID 71592020
N-(3-ethyl-2-hydroxypentyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 111115855
N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-5-nitropyridine-3-carboxamide;hydrochloride
CID 119655604
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 119572968
1-(4-chloroanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one
CID 71592001

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide;hydrochloride?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide;hydrochloride (CID 119654002) is N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide;hydrochloride.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide;hydrochloride?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide;hydrochloride is Cc1nc([N+](=O)[O-])cn1CC(=O)N(C)CC(C)(C)CN.Cl.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide;hydrochloride?
The InChIKey is VOYBKAOQGJGUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3.ClH/c1-9-14-10(17(19)20)5-16(9)6-11(18)15(4)8-12(2,3)7-13;/h5H,6-8,13H2,1-4H3;1H.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide;hydrochloride?
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide;hydrochloride has a molecular weight of 319.79 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide;hydrochloride is sourced from PubChem (CID 119654002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).