methyl 3-[[3-(4-cyanoanilino)-3-oxopropyl]amino]benzoate

C18H17N3O3 — CID 109041463

IUPACmethyl 3-[[3-(4-cyanoanilino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1cccc(NCCC(=O)Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C18H17N3O3/c1-24-18(23)14-3-2-4-16(11-14)20-10-9-17(22)21-15-7-5-13(12-19)6-8-15/h2-8,11,20H,9-10H2,1H3,(H,21,22)
InChIKeySGJOZMNDYNTVDC-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.79
Rot. Bonds6

About methyl 3-[[3-(4-cyanoanilino)-3-oxopropyl]amino]benzoate

methyl 3-[[3-(4-cyanoanilino)-3-oxopropyl]amino]benzoate (PubChem CID 109041463) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is methyl 3-[[3-(4-cyanoanilino)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(4-cyanoanilino)-3-oxopropyl]amino]benzoate
PubChem CID109041463
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Namemethyl 3-[[3-(4-cyanoanilino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1cccc(NCCC(=O)Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C18H17N3O3/c1-24-18(23)14-3-2-4-16(11-14)20-10-9-17(22)21-15-7-5-13(12-19)6-8-15/h2-8,11,20H,9-10H2,1H3,(H,21,22)
InChIKeySGJOZMNDYNTVDC-UHFFFAOYSA-N
XLogP2.79
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[3-(4-cyanoanilino)-3-oxopropyl]amino]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

3-(3-acetylanilino)-N-(4-cyanophenyl)propanamide
CID 109040980
methyl 3-[3-(3-chloro-4-methylanilino)propanoylamino]benzoate
CID 109038691
ethyl 4-[3-(3-cyanoanilino)propanoylamino]benzoate
CID 109042440
methyl 3-[[3-oxo-3-(4-pyrrolidin-1-ylanilino)propyl]amino]benzoate
CID 109041429
N-(4-cyanophenyl)-3-[3-(trifluoromethyl)anilino]propanamide
CID 109040794
N-(3-bromophenyl)-3-(4-cyanoanilino)propanamide
CID 109042157
3-(4-cyanoanilino)-N-(3-methylphenyl)propanamide
CID 109034224
methyl 3-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate
CID 109040726
3-(4-acetamidoanilino)-N-(4-cyanophenyl)propanamide
CID 109041283
methyl 3-[3-(4-phenoxyanilino)propanoylamino]benzoate
CID 109041391
methyl 3-[(4-cyanobenzoyl)amino]benzoate
CID 2676472
methyl 3-[[3-(2-methylanilino)-3-oxopropyl]amino]benzoate
CID 109034018

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(4-cyanoanilino)-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 3-[[3-(4-cyanoanilino)-3-oxopropyl]amino]benzoate (CID 109041463) is methyl 3-[[3-(4-cyanoanilino)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-(4-cyanoanilino)-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-(4-cyanoanilino)-3-oxopropyl]amino]benzoate is COC(=O)c1cccc(NCCC(=O)Nc2ccc(C#N)cc2)c1.
What is the InChIKey of methyl 3-[[3-(4-cyanoanilino)-3-oxopropyl]amino]benzoate?
The InChIKey is SGJOZMNDYNTVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-24-18(23)14-3-2-4-16(11-14)20-10-9-17(22)21-15-7-5-13(12-19)6-8-15/h2-8,11,20H,9-10H2,1H3,(H,21,22).
What are the key properties of methyl 3-[[3-(4-cyanoanilino)-3-oxopropyl]amino]benzoate?
methyl 3-[[3-(4-cyanoanilino)-3-oxopropyl]amino]benzoate has a molecular weight of 323.35 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(4-cyanoanilino)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 109041463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).