methyl 4-[methyl-(2-methyl-6-nitrobenzoyl)amino]butanoate

C14H18N2O5 — CID 60714670

IUPACmethyl 4-[methyl-(2-methyl-6-nitrobenzoyl)amino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-10-6-4-7-11(16(19)20)13(10)14(18)15(2)9-5-8-12(17)21-3/h4,6-7H,5,8-9H2,1-3H3
InChIKeyVHCNINHLIIRHEW-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.93
Rot. Bonds6

About methyl 4-[methyl-(2-methyl-6-nitrobenzoyl)amino]butanoate

methyl 4-[methyl-(2-methyl-6-nitrobenzoyl)amino]butanoate (PubChem CID 60714670) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl 4-[methyl-(2-methyl-6-nitrobenzoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl-(2-methyl-6-nitrobenzoyl)amino]butanoate
PubChem CID60714670
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Namemethyl 4-[methyl-(2-methyl-6-nitrobenzoyl)amino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-10-6-4-7-11(16(19)20)13(10)14(18)15(2)9-5-8-12(17)21-3/h4,6-7H,5,8-9H2,1-3H3
InChIKeyVHCNINHLIIRHEW-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 3-[ethyl-(2-methyl-6-nitrobenzoyl)amino]propanoate
CID 61008446
methyl 4-[methyl-[2-(2-nitrophenyl)acetyl]amino]butanoate
CID 60714518
methyl 4-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]butanoate
CID 62013288
methyl 4-[(2,3-dimethylbenzoyl)-methylamino]butanoate
CID 54943241
N-(3-amino-4-methylpentyl)-N,2-dimethyl-6-nitrobenzamide
CID 115317493
N-(2-bromo-3-methoxypropyl)-N,2-dimethyl-6-nitrobenzamide
CID 80671334
methyl 2-[(2-methoxy-6-nitrobenzoyl)-methylamino]acetate
CID 81414362
4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid
CID 43235387
methyl 4-[(2-fluoro-3-nitrophenyl)methyl-methylamino]butanoate
CID 107350585
methyl 3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate
CID 61073024
3-[(2-chloro-6-nitrobenzoyl)-methylamino]propanoic acid
CID 55260612
ethyl 2-[(2-methyl-6-nitrobenzoyl)amino]acetate
CID 54920998

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-(2-methyl-6-nitrobenzoyl)amino]butanoate?
The IUPAC name of methyl 4-[methyl-(2-methyl-6-nitrobenzoyl)amino]butanoate (CID 60714670) is methyl 4-[methyl-(2-methyl-6-nitrobenzoyl)amino]butanoate.
What is the SMILES notation for methyl 4-[methyl-(2-methyl-6-nitrobenzoyl)amino]butanoate?
The canonical SMILES for methyl 4-[methyl-(2-methyl-6-nitrobenzoyl)amino]butanoate is COC(=O)CCCN(C)C(=O)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of methyl 4-[methyl-(2-methyl-6-nitrobenzoyl)amino]butanoate?
The InChIKey is VHCNINHLIIRHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-10-6-4-7-11(16(19)20)13(10)14(18)15(2)9-5-8-12(17)21-3/h4,6-7H,5,8-9H2,1-3H3.
What are the key properties of methyl 4-[methyl-(2-methyl-6-nitrobenzoyl)amino]butanoate?
methyl 4-[methyl-(2-methyl-6-nitrobenzoyl)amino]butanoate 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 4-[methyl-(2-methyl-6-nitrobenzoyl)amino]butanoate is sourced from PubChem (CID 60714670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).