methyl 3-[ethyl-(2-methyl-6-nitrobenzoyl)amino]propanoate

C14H18N2O5 — CID 61008446

IUPACmethyl 3-[ethyl-(2-methyl-6-nitrobenzoyl)amino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-4-15(9-8-12(17)21-3)14(18)13-10(2)6-5-7-11(13)16(19)20/h5-7H,4,8-9H2,1-3H3
InChIKeyGQIRGRMMPFTWKP-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.93
Rot. Bonds6

About methyl 3-[ethyl-(2-methyl-6-nitrobenzoyl)amino]propanoate

methyl 3-[ethyl-(2-methyl-6-nitrobenzoyl)amino]propanoate (PubChem CID 61008446) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl 3-[ethyl-(2-methyl-6-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[ethyl-(2-methyl-6-nitrobenzoyl)amino]propanoate
PubChem CID61008446
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Namemethyl 3-[ethyl-(2-methyl-6-nitrobenzoyl)amino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-4-15(9-8-12(17)21-3)14(18)13-10(2)6-5-7-11(13)16(19)20/h5-7H,4,8-9H2,1-3H3
InChIKeyGQIRGRMMPFTWKP-UHFFFAOYSA-N
XLogP1.93
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.93
H-Bond Donors ≤ 50
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

methyl 4-[methyl-(2-methyl-6-nitrobenzoyl)amino]butanoate
CID 60714670
2-[(2-methyl-6-nitrobenzoyl)-propylamino]acetic acid
CID 61011658
N-(2-bromoethyl)-2-methyl-6-nitro-N-propylbenzamide
CID 80660908
methyl 3-[(3-chloro-4-nitrobenzoyl)-ethylamino]propanoate
CID 103873122
ethyl 2-[(2-methyl-6-nitrobenzoyl)amino]acetate
CID 54920998
methyl 3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate
CID 61073024
methyl 3-(N-ethyl-3-methyl-4-nitroanilino)propanoate
CID 62005722
methyl 3-(N-ethyl-4-methyl-3-nitroanilino)propanoate
CID 62911658
methyl 3-[(3,4-dimethylbenzoyl)-ethylamino]propanoate
CID 54898933
methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid
CID 158472123
(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate
CID 10472648
propyl 2-methyl-6-nitrobenzoate
CID 43416519

Frequently Asked Questions

What is the IUPAC name of methyl 3-[ethyl-(2-methyl-6-nitrobenzoyl)amino]propanoate?
The IUPAC name of methyl 3-[ethyl-(2-methyl-6-nitrobenzoyl)amino]propanoate (CID 61008446) is methyl 3-[ethyl-(2-methyl-6-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for methyl 3-[ethyl-(2-methyl-6-nitrobenzoyl)amino]propanoate?
The canonical SMILES for methyl 3-[ethyl-(2-methyl-6-nitrobenzoyl)amino]propanoate is CCN(CCC(=O)OC)C(=O)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of methyl 3-[ethyl-(2-methyl-6-nitrobenzoyl)amino]propanoate?
The InChIKey is GQIRGRMMPFTWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-4-15(9-8-12(17)21-3)14(18)13-10(2)6-5-7-11(13)16(19)20/h5-7H,4,8-9H2,1-3H3.
What are the key properties of methyl 3-[ethyl-(2-methyl-6-nitrobenzoyl)amino]propanoate?
methyl 3-[ethyl-(2-methyl-6-nitrobenzoyl)amino]propanoate has a molecular weight of 294.31 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[ethyl-(2-methyl-6-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 61008446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).