(3-methyl-4-nitrophenyl) 4-[(4-methoxybenzoyl)amino]butanoate

C19H20N2O6 — CID 55622898

IUPAC(3-methyl-4-nitrophenyl) 4-[(4-methoxybenzoyl)amino]butanoate
SMILESCOc1ccc(C(=O)NCCCC(=O)Oc2ccc([N+](=O)[O-])c(C)c2)cc1
InChIInChI=1S/C19H20N2O6/c1-13-12-16(9-10-17(13)21(24)25)27-18(22)4-3-11-20-19(23)14-5-7-15(26-2)8-6-14/h5-10,12H,3-4,11H2,1-2H3,(H,20,23)
InChIKeyFCMVMXTUCQQEMY-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.03
Rot. Bonds8

About (3-methyl-4-nitrophenyl) 4-[(4-methoxybenzoyl)amino]butanoate

(3-methyl-4-nitrophenyl) 4-[(4-methoxybenzoyl)amino]butanoate (PubChem CID 55622898) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is (3-methyl-4-nitrophenyl) 4-[(4-methoxybenzoyl)amino]butanoate.

Molecular Properties

Compound Name(3-methyl-4-nitrophenyl) 4-[(4-methoxybenzoyl)amino]butanoate
PubChem CID55622898
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name(3-methyl-4-nitrophenyl) 4-[(4-methoxybenzoyl)amino]butanoate
SMILESCOc1ccc(C(=O)NCCCC(=O)Oc2ccc([N+](=O)[O-])c(C)c2)cc1
InChIInChI=1S/C19H20N2O6/c1-13-12-16(9-10-17(13)21(24)25)27-18(22)4-3-11-20-19(23)14-5-7-15(26-2)8-6-14/h5-10,12H,3-4,11H2,1-2H3,(H,20,23)
InChIKeyFCMVMXTUCQQEMY-UHFFFAOYSA-N
XLogP3.03
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3-methyl-4-nitrophenyl) 4-[(4-methoxybenzoyl)amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-methyl-4-nitrophenyl) 3-[(2-phenylacetyl)amino]propanoate
CID 134011645
4-methoxy-N-[3-[2-[(4-methyl-3-nitrophenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 3560480
(3-methyl-4-nitrophenyl) N-(2-chloroethyl)carbamate
CID 18922296
N-(3-bromopropyl)-3-methoxy-4-nitrobenzamide
CID 104783553
N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-methylbenzamide
CID 108537787
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
methyl 4-methoxy-5-[3-[(4-methoxybenzoyl)amino]propoxy]-2-nitrobenzoate
CID 164580210
N-[3-(diethylamino)propyl]-3-methyl-4-nitrobenzamide
CID 2163235
methyl 4-[(4-anilino-3-nitrobenzoyl)amino]butanoate
CID 60592651
N-[4-(N-ethyl-2,4-dimethylanilino)-4-oxobutyl]-4-methoxybenzamide
CID 55625452
N-[2-[(4-methoxybenzoyl)amino]ethyl]-3-methylbenzamide
CID 108537853
N-(5-hydroxy-4-methylpentyl)-3-methyl-4-nitrobenzamide
CID 103861972

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-nitrophenyl) 4-[(4-methoxybenzoyl)amino]butanoate?
The IUPAC name of (3-methyl-4-nitrophenyl) 4-[(4-methoxybenzoyl)amino]butanoate (CID 55622898) is (3-methyl-4-nitrophenyl) 4-[(4-methoxybenzoyl)amino]butanoate.
What is the SMILES notation for (3-methyl-4-nitrophenyl) 4-[(4-methoxybenzoyl)amino]butanoate?
The canonical SMILES for (3-methyl-4-nitrophenyl) 4-[(4-methoxybenzoyl)amino]butanoate is COc1ccc(C(=O)NCCCC(=O)Oc2ccc([N+](=O)[O-])c(C)c2)cc1.
What is the InChIKey of (3-methyl-4-nitrophenyl) 4-[(4-methoxybenzoyl)amino]butanoate?
The InChIKey is FCMVMXTUCQQEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-13-12-16(9-10-17(13)21(24)25)27-18(22)4-3-11-20-19(23)14-5-7-15(26-2)8-6-14/h5-10,12H,3-4,11H2,1-2H3,(H,20,23).
What are the key properties of (3-methyl-4-nitrophenyl) 4-[(4-methoxybenzoyl)amino]butanoate?
(3-methyl-4-nitrophenyl) 4-[(4-methoxybenzoyl)amino]butanoate has a molecular weight of 372.38 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-nitrophenyl) 4-[(4-methoxybenzoyl)amino]butanoate is sourced from PubChem (CID 55622898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).