ethyl 3-(4-carbamoyl-N-methyl-2-nitroanilino)propanoate

C13H17N3O5 — CID 62007159

IUPACethyl 3-(4-carbamoyl-N-methyl-2-nitroanilino)propanoate
SMILESCCOC(=O)CCN(C)c1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5/c1-3-21-12(17)6-7-15(2)10-5-4-9(13(14)18)8-11(10)16(19)20/h4-5,8H,3,6-7H2,1-2H3,(H2,14,18)
InChIKeyTUXMQVJADFSKEV-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.08
Rot. Bonds7

About ethyl 3-(4-carbamoyl-N-methyl-2-nitroanilino)propanoate

ethyl 3-(4-carbamoyl-N-methyl-2-nitroanilino)propanoate (PubChem CID 62007159) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is ethyl 3-(4-carbamoyl-N-methyl-2-nitroanilino)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-carbamoyl-N-methyl-2-nitroanilino)propanoate
PubChem CID62007159
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Nameethyl 3-(4-carbamoyl-N-methyl-2-nitroanilino)propanoate
SMILESCCOC(=O)CCN(C)c1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5/c1-3-21-12(17)6-7-15(2)10-5-4-9(13(14)18)8-11(10)16(19)20/h4-5,8H,3,6-7H2,1-2H3,(H2,14,18)
InChIKeyTUXMQVJADFSKEV-UHFFFAOYSA-N
XLogP1.08
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.08
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

methyl 3-[N-methyl-4-(methylcarbamoyl)-2-nitroanilino]propanoate
CID 82993096
4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-nitrobenzamide
CID 26448917
4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-nitrobenzamide
CID 4663817
4-[benzyl(methyl)amino]-3-nitrobenzamide
CID 4883612
methyl 2-(4-carbamoyl-2-nitro-N-propylanilino)acetate
CID 62006321
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
ethyl 2-(4-methoxy-N-methyl-2-nitroanilino)acetate
CID 62006592
4-[(3,4-difluorophenyl)methyl-methylamino]-3-nitrobenzamide
CID 39985138
1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone
CID 61038514
4-[2-aminoethyl(methyl)amino]-N-ethyl-3-nitrobenzamide
CID 82991985

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-carbamoyl-N-methyl-2-nitroanilino)propanoate?
The IUPAC name of ethyl 3-(4-carbamoyl-N-methyl-2-nitroanilino)propanoate (CID 62007159) is ethyl 3-(4-carbamoyl-N-methyl-2-nitroanilino)propanoate.
What is the SMILES notation for ethyl 3-(4-carbamoyl-N-methyl-2-nitroanilino)propanoate?
The canonical SMILES for ethyl 3-(4-carbamoyl-N-methyl-2-nitroanilino)propanoate is CCOC(=O)CCN(C)c1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-(4-carbamoyl-N-methyl-2-nitroanilino)propanoate?
The InChIKey is TUXMQVJADFSKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-3-21-12(17)6-7-15(2)10-5-4-9(13(14)18)8-11(10)16(19)20/h4-5,8H,3,6-7H2,1-2H3,(H2,14,18).
What are the key properties of ethyl 3-(4-carbamoyl-N-methyl-2-nitroanilino)propanoate?
ethyl 3-(4-carbamoyl-N-methyl-2-nitroanilino)propanoate has a molecular weight of 295.30 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-carbamoyl-N-methyl-2-nitroanilino)propanoate is sourced from PubChem (CID 62007159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).