2-[methyl-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride

C13H18ClN3O5 — CID 119912691

IUPAC2-[methyl-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CN(C)C(C)C(=O)O.Cl
InChIInChI=1S/C13H17N3O5.ClH/c1-8-4-5-10(16(20)21)6-11(8)14-12(17)7-15(3)9(2)13(18)19;/h4-6,9H,7H2,1-3H3,(H,14,17)(H,18,19);1H
InChIKeyJYZAPPOCAJLBSW-UHFFFAOYSA-N
MW331.76 g/mol
LogP1.67
Rot. Bonds6

About 2-[methyl-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride

2-[methyl-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride (PubChem CID 119912691) has the molecular formula C13H18ClN3O5 and a molecular weight of 331.76 g/mol. Its IUPAC name is 2-[methyl-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[methyl-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride
PubChem CID119912691
Molecular FormulaC13H18ClN3O5
Molecular Weight331.76 g/mol
Exact Mass331.09
IUPAC Name2-[methyl-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CN(C)C(C)C(=O)O.Cl
InChIInChI=1S/C13H17N3O5.ClH/c1-8-4-5-10(16(20)21)6-11(8)14-12(17)7-15(3)9(2)13(18)19;/h4-6,9H,7H2,1-3H3,(H,14,17)(H,18,19);1H
InChIKeyJYZAPPOCAJLBSW-UHFFFAOYSA-N
XLogP1.67
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 51.67
H-Bond Donors ≤ 52
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

2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 8712213
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 9047943
2,3-dimethyl-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 103496518
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
3-chloro-N-(2-methyl-5-nitrophenyl)propanamide
CID 4159134
1-ethyl-1-methyl-3-(2-methyl-5-nitrophenyl)urea
CID 113229838
(2R)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
CID 7422228
2-[(2-chlorophenyl)methyl-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 9057976
2-[benzenesulfonyl(ethyl)amino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2231731
2-[[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 119913604
2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913099
N-(2,5-dimethylphenyl)-2-(N-methyl-2,4-dinitroanilino)acetamide
CID 9110807

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride?
The IUPAC name of 2-[methyl-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride (CID 119912691) is 2-[methyl-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for 2-[methyl-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride?
The canonical SMILES for 2-[methyl-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride is Cc1ccc([N+](=O)[O-])cc1NC(=O)CN(C)C(C)C(=O)O.Cl.
What is the InChIKey of 2-[methyl-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride?
The InChIKey is JYZAPPOCAJLBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5.ClH/c1-8-4-5-10(16(20)21)6-11(8)14-12(17)7-15(3)9(2)13(18)19;/h4-6,9H,7H2,1-3H3,(H,14,17)(H,18,19);1H.
What are the key properties of 2-[methyl-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride?
2-[methyl-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride has a molecular weight of 331.76 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 119912691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).