(4-methylphenyl)methyl 2,3-dimethyl-4-(pyrrolidin-1-ylmethylideneamino)benzoate

C22H26N2O2 — CID 155324767

IUPAC(4-methylphenyl)methyl 2,3-dimethyl-4-(pyrrolidin-1-ylmethylideneamino)benzoate
SMILESCc1ccc(COC(=O)c2ccc(/N=C/N3CCCC3)c(C)c2C)cc1
InChIInChI=1S/C22H26N2O2/c1-16-6-8-19(9-7-16)14-26-22(25)20-10-11-21(18(3)17(20)2)23-15-24-12-4-5-13-24/h6-11,15H,4-5,12-14H2,1-3H3/b23-15+
InChIKeyHQOSZWOVHQPUHO-HZHRSRAPSA-N
MW350.46 g/mol
LogP4.72
Rot. Bonds5

About (4-methylphenyl)methyl 2,3-dimethyl-4-(pyrrolidin-1-ylmethylideneamino)benzoate

(4-methylphenyl)methyl 2,3-dimethyl-4-(pyrrolidin-1-ylmethylideneamino)benzoate (PubChem CID 155324767) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (4-methylphenyl)methyl 2,3-dimethyl-4-(pyrrolidin-1-ylmethylideneamino)benzoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 2,3-dimethyl-4-(pyrrolidin-1-ylmethylideneamino)benzoate
PubChem CID155324767
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name(4-methylphenyl)methyl 2,3-dimethyl-4-(pyrrolidin-1-ylmethylideneamino)benzoate
SMILESCc1ccc(COC(=O)c2ccc(/N=C/N3CCCC3)c(C)c2C)cc1
InChIInChI=1S/C22H26N2O2/c1-16-6-8-19(9-7-16)14-26-22(25)20-10-11-21(18(3)17(20)2)23-15-24-12-4-5-13-24/h6-11,15H,4-5,12-14H2,1-3H3/b23-15+
InChIKeyHQOSZWOVHQPUHO-HZHRSRAPSA-N
XLogP4.72
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[3-(trifluoromethyl)phenyl]methyl 2,3-dimethyl-4-(pyrrolidin-1-ylmethylideneamino)benzoate
CID 155325113
(4-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-3-fluoro-2-methylbenzoate
CID 155324885
(4-methylphenyl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 55306418
(3-fluoro-4-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325393
(4-phenylphenyl)methyl 2,3-dimethylbenzoate
CID 7765271
(4-methylphenyl)methyl 2,5-dimethyl-4-[(1-methylpyrrolidin-2-ylidene)amino]benzoate
CID 155325246
(4-methylphenyl)methyl 2,4,5-trimethoxybenzoate
CID 2438152
(3-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325082
pyridin-3-ylmethyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325351
4-amino-2,5-dimethylbenzoic acid;(4-methylphenyl)methanol;(4-methylphenyl)methyl 4-amino-2,5-dimethylbenzoate
CID 164972526
(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 2,3-dimethyl-4-(pyrrolidin-1-ylmethylideneamino)benzoate?
The IUPAC name of (4-methylphenyl)methyl 2,3-dimethyl-4-(pyrrolidin-1-ylmethylideneamino)benzoate (CID 155324767) is (4-methylphenyl)methyl 2,3-dimethyl-4-(pyrrolidin-1-ylmethylideneamino)benzoate.
What is the SMILES notation for (4-methylphenyl)methyl 2,3-dimethyl-4-(pyrrolidin-1-ylmethylideneamino)benzoate?
The canonical SMILES for (4-methylphenyl)methyl 2,3-dimethyl-4-(pyrrolidin-1-ylmethylideneamino)benzoate is Cc1ccc(COC(=O)c2ccc(/N=C/N3CCCC3)c(C)c2C)cc1.
What is the InChIKey of (4-methylphenyl)methyl 2,3-dimethyl-4-(pyrrolidin-1-ylmethylideneamino)benzoate?
The InChIKey is HQOSZWOVHQPUHO-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-16-6-8-19(9-7-16)14-26-22(25)20-10-11-21(18(3)17(20)2)23-15-24-12-4-5-13-24/h6-11,15H,4-5,12-14H2,1-3H3/b23-15+.
What are the key properties of (4-methylphenyl)methyl 2,3-dimethyl-4-(pyrrolidin-1-ylmethylideneamino)benzoate?
(4-methylphenyl)methyl 2,3-dimethyl-4-(pyrrolidin-1-ylmethylideneamino)benzoate has a molecular weight of 350.46 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 2,3-dimethyl-4-(pyrrolidin-1-ylmethylideneamino)benzoate is sourced from PubChem (CID 155324767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).