methyl 3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]benzoate

C22H18N2O2 — CID 18693016

IUPACmethyl 3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]benzoate
SMILESCOC(=O)c1cccc(N)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C22H18N2O2/c1-26-22(25)19-7-4-8-21(24)20(19)13-15-9-11-16(12-10-15)18-6-3-2-5-17(18)14-23/h2-12H,13,24H2,1H3
InChIKeyWHTCKIVJTVNDGY-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.18
Rot. Bonds4

About methyl 3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]benzoate

methyl 3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]benzoate (PubChem CID 18693016) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl 3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]benzoate
PubChem CID18693016
Molecular FormulaC22H18N2O2
Molecular Weight342.40 g/mol
Exact Mass342.14
IUPAC Namemethyl 3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]benzoate
SMILESCOC(=O)c1cccc(N)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C22H18N2O2/c1-26-22(25)19-7-4-8-21(24)20(19)13-15-9-11-16(12-10-15)18-6-3-2-5-17(18)14-23/h2-12H,13,24H2,1H3
InChIKeyWHTCKIVJTVNDGY-UHFFFAOYSA-N
XLogP4.18
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-2-(hydroxymethyl)benzoate
CID 131624534
methyl 3-(2-cyanophenyl)-5-(hydroxymethyl)-2-methylbenzoate
CID 67423107
methyl 5-[[2-(2-cyanophenyl)benzoyl]oxymethyl]furan-2-carboxylate
CID 8702041
methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-[ethylcarbamoyl(sulfanyl)amino]benzoate
CID 87871007
methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-isocyanato-3-methoxybenzoate
CID 87871091
2-[4-(bromomethyl)phenyl]benzoic acid;2-[4-(bromomethyl)phenyl]benzonitrile;5-[2-[4-(bromomethyl)phenyl]phenyl]-2H-tetrazole;methyl 2-[4-(bromomethyl)phenyl]benzoate
CID 160863630
[4-(2-cyanophenyl)phenyl]methyl 2-[(2-methoxybenzoyl)amino]acetate
CID 31119853
2-[4-[[4-(hydroxymethyl)-2-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 136614714
ethyl N-(2-aminophenyl)-N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate
CID 141278476
[4-(2-cyanophenyl)phenyl]methyl 2,3,4-trimethoxybenzoate
CID 30290785
methyl 2-[[4-(2-cyanophenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate
CID 10874596
methyl 3-amino-2-(2-oxopropyl)benzoate
CID 134648431

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]benzoate?
The IUPAC name of methyl 3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]benzoate (CID 18693016) is methyl 3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]benzoate.
What is the SMILES notation for methyl 3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]benzoate?
The canonical SMILES for methyl 3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]benzoate is COC(=O)c1cccc(N)c1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of methyl 3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]benzoate?
The InChIKey is WHTCKIVJTVNDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2/c1-26-22(25)19-7-4-8-21(24)20(19)13-15-9-11-16(12-10-15)18-6-3-2-5-17(18)14-23/h2-12H,13,24H2,1H3.
What are the key properties of methyl 3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]benzoate?
methyl 3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]benzoate has a molecular weight of 342.40 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]benzoate is sourced from PubChem (CID 18693016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).