methyl 2-[4-(ethylcarbamoyl)-N-methyl-2-nitroanilino]acetate

C13H17N3O5 — CID 82993365

IUPACmethyl 2-[4-(ethylcarbamoyl)-N-methyl-2-nitroanilino]acetate
SMILESCCNC(=O)c1ccc(N(C)CC(=O)OC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O5/c1-4-14-13(18)9-5-6-10(11(7-9)16(19)20)15(2)8-12(17)21-3/h5-7H,4,8H2,1-3H3,(H,14,18)
InChIKeyMUJWVTCEECPTKX-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.95
Rot. Bonds6

About methyl 2-[4-(ethylcarbamoyl)-N-methyl-2-nitroanilino]acetate

methyl 2-[4-(ethylcarbamoyl)-N-methyl-2-nitroanilino]acetate (PubChem CID 82993365) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is methyl 2-[4-(ethylcarbamoyl)-N-methyl-2-nitroanilino]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(ethylcarbamoyl)-N-methyl-2-nitroanilino]acetate
PubChem CID82993365
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Namemethyl 2-[4-(ethylcarbamoyl)-N-methyl-2-nitroanilino]acetate
SMILESCCNC(=O)c1ccc(N(C)CC(=O)OC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O5/c1-4-14-13(18)9-5-6-10(11(7-9)16(19)20)15(2)8-12(17)21-3/h5-7H,4,8H2,1-3H3,(H,14,18)
InChIKeyMUJWVTCEECPTKX-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-[2-aminoethyl(methyl)amino]-N-ethyl-3-nitrobenzamide
CID 82991985
methyl 3-[N-methyl-4-(methylcarbamoyl)-2-nitroanilino]propanoate
CID 82993096
3-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-N-methyl-2-nitroanilino]-2-methylpropanoic acid
CID 122065020
methyl 2-[[4-[methyl(2-phenylethyl)amino]-3-nitrobenzoyl]amino]acetate
CID 87015466
4-(dimethylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 27659209
N-ethyl-3-[2-hydroxyethyl(methyl)amino]-4-nitrobenzamide
CID 82988822
methyl 4-[2-chloroethyl(methyl)amino]-3-nitrobenzoate
CID 13450227
N-butyl-4-(dimethylamino)-3-nitrobenzamide
CID 34230456
methyl 2-(5-bromo-N-methyl-2-nitroanilino)acetate
CID 65343237
2-[4-(2-methoxy-2-oxoethyl)-N-methyl-2-nitroanilino]acetic acid
CID 122052210
ethyl 2-(4-methoxy-N-methyl-2-nitroanilino)acetate
CID 62006592
methyl 2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]acetate
CID 61409834

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(ethylcarbamoyl)-N-methyl-2-nitroanilino]acetate?
The IUPAC name of methyl 2-[4-(ethylcarbamoyl)-N-methyl-2-nitroanilino]acetate (CID 82993365) is methyl 2-[4-(ethylcarbamoyl)-N-methyl-2-nitroanilino]acetate.
What is the SMILES notation for methyl 2-[4-(ethylcarbamoyl)-N-methyl-2-nitroanilino]acetate?
The canonical SMILES for methyl 2-[4-(ethylcarbamoyl)-N-methyl-2-nitroanilino]acetate is CCNC(=O)c1ccc(N(C)CC(=O)OC)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[4-(ethylcarbamoyl)-N-methyl-2-nitroanilino]acetate?
The InChIKey is MUJWVTCEECPTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-4-14-13(18)9-5-6-10(11(7-9)16(19)20)15(2)8-12(17)21-3/h5-7H,4,8H2,1-3H3,(H,14,18).
What are the key properties of methyl 2-[4-(ethylcarbamoyl)-N-methyl-2-nitroanilino]acetate?
methyl 2-[4-(ethylcarbamoyl)-N-methyl-2-nitroanilino]acetate 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 2-[4-(ethylcarbamoyl)-N-methyl-2-nitroanilino]acetate is sourced from PubChem (CID 82993365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).