methyl 3-[N-methyl-4-(methylcarbamoyl)-2-nitroanilino]propanoate

C13H17N3O5 — CID 82993096

IUPACmethyl 3-[N-methyl-4-(methylcarbamoyl)-2-nitroanilino]propanoate
SMILESCNC(=O)c1ccc(N(C)CCC(=O)OC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O5/c1-14-13(18)9-4-5-10(11(8-9)16(19)20)15(2)7-6-12(17)21-3/h4-5,8H,6-7H2,1-3H3,(H,14,18)
InChIKeyZWAJWTATDOUOAR-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.95
Rot. Bonds6

About methyl 3-[N-methyl-4-(methylcarbamoyl)-2-nitroanilino]propanoate

methyl 3-[N-methyl-4-(methylcarbamoyl)-2-nitroanilino]propanoate (PubChem CID 82993096) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is methyl 3-[N-methyl-4-(methylcarbamoyl)-2-nitroanilino]propanoate.

Molecular Properties

Compound Namemethyl 3-[N-methyl-4-(methylcarbamoyl)-2-nitroanilino]propanoate
PubChem CID82993096
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Namemethyl 3-[N-methyl-4-(methylcarbamoyl)-2-nitroanilino]propanoate
SMILESCNC(=O)c1ccc(N(C)CCC(=O)OC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O5/c1-14-13(18)9-4-5-10(11(8-9)16(19)20)15(2)7-6-12(17)21-3/h4-5,8H,6-7H2,1-3H3,(H,14,18)
InChIKeyZWAJWTATDOUOAR-UHFFFAOYSA-N
XLogP0.95
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.95
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

4-[3-aminopropyl(methyl)amino]-N-methyl-3-nitrobenzamide
CID 83000253
methyl 3-(4-chloro-N-methyl-2-nitroanilino)propanoate
CID 62005604
methyl 3-(4-fluoro-N-methyl-2-nitroanilino)propanoate
CID 62006157
methyl 3-(N-methyl-2-nitro-4-sulfamoylanilino)propanoate
CID 62004488
methyl 2-[4-(ethylcarbamoyl)-N-methyl-2-nitroanilino]acetate
CID 82993365
ethyl 3-(4-carbamoyl-N-methyl-2-nitroanilino)propanoate
CID 62007159
1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone
CID 61038514
methyl 2-[[4-[methyl(2-phenylethyl)amino]-3-nitrobenzoyl]amino]acetate
CID 87015466
3-[4-(cyclopropylcarbamoyl)-N-methyl-2-nitroanilino]propanoic acid
CID 122059583
3-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-N-methyl-2-nitroanilino]-2-methylpropanoic acid
CID 122065020
methyl 4-[2-chloroethyl(methyl)amino]-3-nitrobenzoate
CID 13450227
N-methyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzamide
CID 133270679

Frequently Asked Questions

What is the IUPAC name of methyl 3-[N-methyl-4-(methylcarbamoyl)-2-nitroanilino]propanoate?
The IUPAC name of methyl 3-[N-methyl-4-(methylcarbamoyl)-2-nitroanilino]propanoate (CID 82993096) is methyl 3-[N-methyl-4-(methylcarbamoyl)-2-nitroanilino]propanoate.
What is the SMILES notation for methyl 3-[N-methyl-4-(methylcarbamoyl)-2-nitroanilino]propanoate?
The canonical SMILES for methyl 3-[N-methyl-4-(methylcarbamoyl)-2-nitroanilino]propanoate is CNC(=O)c1ccc(N(C)CCC(=O)OC)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[N-methyl-4-(methylcarbamoyl)-2-nitroanilino]propanoate?
The InChIKey is ZWAJWTATDOUOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-14-13(18)9-4-5-10(11(8-9)16(19)20)15(2)7-6-12(17)21-3/h4-5,8H,6-7H2,1-3H3,(H,14,18).
What are the key properties of methyl 3-[N-methyl-4-(methylcarbamoyl)-2-nitroanilino]propanoate?
methyl 3-[N-methyl-4-(methylcarbamoyl)-2-nitroanilino]propanoate has a molecular weight of 295.30 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[N-methyl-4-(methylcarbamoyl)-2-nitroanilino]propanoate is sourced from PubChem (CID 82993096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).