methyl 2-[4-[[butanoyl-(4,6-dimethyl-3-nitro-2-pyridinyl)amino]methyl]phenyl]benzoate

C26H27N3O5 — CID 54200264

IUPACmethyl 2-[4-[[butanoyl-(4,6-dimethyl-3-nitro-2-pyridinyl)amino]methyl]phenyl]benzoate
SMILESCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)OC)cc1)c1nc(C)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C26H27N3O5/c1-5-8-23(30)28(25-24(29(32)33)17(2)15-18(3)27-25)16-19-11-13-20(14-12-19)21-9-6-7-10-22(21)26(31)34-4/h6-7,9-15H,5,8,16H2,1-4H3
InChIKeyPOSPEPOZDLWFMV-UHFFFAOYSA-N
MW461.52 g/mol
LogP5.39
Rot. Bonds8

About methyl 2-[4-[[butanoyl-(4,6-dimethyl-3-nitro-2-pyridinyl)amino]methyl]phenyl]benzoate

methyl 2-[4-[[butanoyl-(4,6-dimethyl-3-nitro-2-pyridinyl)amino]methyl]phenyl]benzoate (PubChem CID 54200264) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is methyl 2-[4-[[butanoyl-(4,6-dimethyl-3-nitro-2-pyridinyl)amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[butanoyl-(4,6-dimethyl-3-nitro-2-pyridinyl)amino]methyl]phenyl]benzoate
PubChem CID54200264
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Namemethyl 2-[4-[[butanoyl-(4,6-dimethyl-3-nitro-2-pyridinyl)amino]methyl]phenyl]benzoate
SMILESCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)OC)cc1)c1nc(C)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C26H27N3O5/c1-5-8-23(30)28(25-24(29(32)33)17(2)15-18(3)27-25)16-19-11-13-20(14-12-19)21-9-6-7-10-22(21)26(31)34-4/h6-7,9-15H,5,8,16H2,1-4H3
InChIKeyPOSPEPOZDLWFMV-UHFFFAOYSA-N
XLogP5.39
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 55.39
H-Bond Donors ≤ 50
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'}

Analyze methyl 2-[4-[[butanoyl-(4,6-dimethyl-3-nitro-2-pyridinyl)amino]methyl]phenyl]benzoate 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

N-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4,6-dimethyl-3-nitro-2-pyridinyl)pentanamide
CID 67713891
tert-butyl 2-[4-[[N-butanoyl-5-(1-methylbenzimidazol-2-yl)-2-nitroanilino]methyl]phenyl]benzoate
CID 57158497
methyl 2-[butanoyl-[[4-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]amino]-5-methylthiophene-3-carboxylate
CID 18982066
ethyl 3-[butanoyl-[[4-(2-cyanophenyl)phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate
CID 15338344
N-[[4-(5-bromo-4-cyano-1-methylpyrrol-3-yl)phenyl]methyl]-N-(4-methyl-3-nitro-2-pyridinyl)butanamide
CID 19759469
ethyl 3-[butanoyl-[[4-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate
CID 18982093
methyl 2-[4-[[5-(cyclopropanecarbonylamino)-4-methyl-3-nitro-2-pyridinyl]methyl]phenyl]benzoate
CID 21464165
methyl 2-[[4-(2-cyanophenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate
CID 10874596
methyl 2-[4-[(4-nitroimidazol-1-yl)methyl]phenyl]benzoate
CID 45110275
methyl 2-(4-nitronaphthalen-2-yl)benzoate
CID 67565279
methyl 2-[4-(2-ethoxycarbonyl-3-oxoheptyl)phenyl]benzoate
CID 10408444
methyl 2-(3-nitrophenyl)benzoate
CID 11708670

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[butanoyl-(4,6-dimethyl-3-nitro-2-pyridinyl)amino]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[[butanoyl-(4,6-dimethyl-3-nitro-2-pyridinyl)amino]methyl]phenyl]benzoate (CID 54200264) is methyl 2-[4-[[butanoyl-(4,6-dimethyl-3-nitro-2-pyridinyl)amino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[[butanoyl-(4,6-dimethyl-3-nitro-2-pyridinyl)amino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[[butanoyl-(4,6-dimethyl-3-nitro-2-pyridinyl)amino]methyl]phenyl]benzoate is CCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)OC)cc1)c1nc(C)cc(C)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-[4-[[butanoyl-(4,6-dimethyl-3-nitro-2-pyridinyl)amino]methyl]phenyl]benzoate?
The InChIKey is POSPEPOZDLWFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-5-8-23(30)28(25-24(29(32)33)17(2)15-18(3)27-25)16-19-11-13-20(14-12-19)21-9-6-7-10-22(21)26(31)34-4/h6-7,9-15H,5,8,16H2,1-4H3.
What are the key properties of methyl 2-[4-[[butanoyl-(4,6-dimethyl-3-nitro-2-pyridinyl)amino]methyl]phenyl]benzoate?
methyl 2-[4-[[butanoyl-(4,6-dimethyl-3-nitro-2-pyridinyl)amino]methyl]phenyl]benzoate has a molecular weight of 461.52 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[butanoyl-(4,6-dimethyl-3-nitro-2-pyridinyl)amino]methyl]phenyl]benzoate is sourced from PubChem (CID 54200264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).