(4-methylphenyl)methyl 2,5-dimethyl-4-[(1-methylpyrrolidin-2-ylidene)amino]benzoate

C22H26N2O2 — CID 155325246

IUPAC(4-methylphenyl)methyl 2,5-dimethyl-4-[(1-methylpyrrolidin-2-ylidene)amino]benzoate
SMILESCc1ccc(COC(=O)c2cc(C)c(/N=C3\CCCN3C)cc2C)cc1
InChIInChI=1S/C22H26N2O2/c1-15-7-9-18(10-8-15)14-26-22(25)19-12-17(3)20(13-16(19)2)23-21-6-5-11-24(21)4/h7-10,12-13H,5-6,11,14H2,1-4H3/b23-21+
InChIKeyMBDHLUIKNNFASU-XTQSDGFTSA-N
MW350.46 g/mol
LogP4.72
Rot. Bonds4

About (4-methylphenyl)methyl 2,5-dimethyl-4-[(1-methylpyrrolidin-2-ylidene)amino]benzoate

(4-methylphenyl)methyl 2,5-dimethyl-4-[(1-methylpyrrolidin-2-ylidene)amino]benzoate (PubChem CID 155325246) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (4-methylphenyl)methyl 2,5-dimethyl-4-[(1-methylpyrrolidin-2-ylidene)amino]benzoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 2,5-dimethyl-4-[(1-methylpyrrolidin-2-ylidene)amino]benzoate
PubChem CID155325246
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name(4-methylphenyl)methyl 2,5-dimethyl-4-[(1-methylpyrrolidin-2-ylidene)amino]benzoate
SMILESCc1ccc(COC(=O)c2cc(C)c(/N=C3\CCCN3C)cc2C)cc1
InChIInChI=1S/C22H26N2O2/c1-15-7-9-18(10-8-15)14-26-22(25)19-12-17(3)20(13-16(19)2)23-21-6-5-11-24(21)4/h7-10,12-13H,5-6,11,14H2,1-4H3/b23-21+
InChIKeyMBDHLUIKNNFASU-XTQSDGFTSA-N
XLogP4.72
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (4-methylphenyl)methyl 2,5-dimethyl-4-[(1-methylpyrrolidin-2-ylidene)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

4-amino-2,5-dimethylbenzoic acid;(4-methylphenyl)methanol;(4-methylphenyl)methyl 4-amino-2,5-dimethylbenzoate
CID 164972526
(4-methylphenyl)methyl 2,3-dimethyl-4-(pyrrolidin-1-ylmethylideneamino)benzoate
CID 155324767
4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid
CID 58500782
benzyl 2,4-dimethylbenzoate;dihydrochloride
CID 156703415
(4-methylphenyl)methyl 2-hydroxy-3-methylbenzoate
CID 7840399
(4-methylphenyl)methyl 2,4,5-trimethoxybenzoate
CID 2438152
(3,5-dimethylphenyl)methyl 2,4-dimethylbenzoate
CID 583794
(4-tert-butylphenyl)methyl 4-methylbenzoate
CID 926039
(4-methylphenyl)methyl 2-ethoxy-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate
CID 53338058
(4-methylphenyl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 55306418
(4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557835
(4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2556899

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 2,5-dimethyl-4-[(1-methylpyrrolidin-2-ylidene)amino]benzoate?
The IUPAC name of (4-methylphenyl)methyl 2,5-dimethyl-4-[(1-methylpyrrolidin-2-ylidene)amino]benzoate (CID 155325246) is (4-methylphenyl)methyl 2,5-dimethyl-4-[(1-methylpyrrolidin-2-ylidene)amino]benzoate.
What is the SMILES notation for (4-methylphenyl)methyl 2,5-dimethyl-4-[(1-methylpyrrolidin-2-ylidene)amino]benzoate?
The canonical SMILES for (4-methylphenyl)methyl 2,5-dimethyl-4-[(1-methylpyrrolidin-2-ylidene)amino]benzoate is Cc1ccc(COC(=O)c2cc(C)c(/N=C3\CCCN3C)cc2C)cc1.
What is the InChIKey of (4-methylphenyl)methyl 2,5-dimethyl-4-[(1-methylpyrrolidin-2-ylidene)amino]benzoate?
The InChIKey is MBDHLUIKNNFASU-XTQSDGFTSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-15-7-9-18(10-8-15)14-26-22(25)19-12-17(3)20(13-16(19)2)23-21-6-5-11-24(21)4/h7-10,12-13H,5-6,11,14H2,1-4H3/b23-21+.
What are the key properties of (4-methylphenyl)methyl 2,5-dimethyl-4-[(1-methylpyrrolidin-2-ylidene)amino]benzoate?
(4-methylphenyl)methyl 2,5-dimethyl-4-[(1-methylpyrrolidin-2-ylidene)amino]benzoate has a molecular weight of 350.46 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 2,5-dimethyl-4-[(1-methylpyrrolidin-2-ylidene)amino]benzoate is sourced from PubChem (CID 155325246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).