(4-cyanophenyl)methyl 3-(dimethylamino)benzoate

C17H16N2O2 — CID 2673278

IUPAC(4-cyanophenyl)methyl 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C17H16N2O2/c1-19(2)16-5-3-4-15(10-16)17(20)21-12-14-8-6-13(11-18)7-9-14/h3-10H,12H2,1-2H3
InChIKeySYGVZGGTBJXVNK-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.98
Rot. Bonds4

About (4-cyanophenyl)methyl 3-(dimethylamino)benzoate

(4-cyanophenyl)methyl 3-(dimethylamino)benzoate (PubChem CID 2673278) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 3-(dimethylamino)benzoate
PubChem CID2673278
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name(4-cyanophenyl)methyl 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C17H16N2O2/c1-19(2)16-5-3-4-15(10-16)17(20)21-12-14-8-6-13(11-18)7-9-14/h3-10H,12H2,1-2H3
InChIKeySYGVZGGTBJXVNK-UHFFFAOYSA-N
XLogP2.98
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-cyanophenyl)methyl 3-(dimethylamino)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-cyanophenyl)methyl 3-methylbenzoate
CID 2563042
(4-nitrophenyl)methyl 3-(dimethylamino)benzoate
CID 2365158
(4-cyanophenyl)methyl 3-(methanesulfonamido)benzoate
CID 2448191
N-(4-cyanophenyl)-3-(dimethylamino)-N-methylbenzamide
CID 62983461
(4-cyanophenyl)methyl 3-(2,5-dioxopyrrol-1-yl)benzoate
CID 126231804
(4-cyanophenyl)methyl 3-amino-4-methylbenzoate
CID 60665494
(4-cyanophenyl)methyl 4-hydroxybenzoate
CID 2465166
(4-cyanophenyl)methyl 4-(hydroxymethyl)benzoate
CID 2637507
(4-cyanophenyl)methyl 3-(tetrazol-1-yl)benzoate
CID 41194671
(4-cyanophenyl)methyl 4-tert-butylbenzoate
CID 3961953
(4-cyanophenyl)methyl 3-bromo-4-methoxybenzoate
CID 8875657
(4-chlorophenyl)methyl 4-cyanobenzoate
CID 2592542

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 3-(dimethylamino)benzoate?
The IUPAC name of (4-cyanophenyl)methyl 3-(dimethylamino)benzoate (CID 2673278) is (4-cyanophenyl)methyl 3-(dimethylamino)benzoate.
What is the SMILES notation for (4-cyanophenyl)methyl 3-(dimethylamino)benzoate?
The canonical SMILES for (4-cyanophenyl)methyl 3-(dimethylamino)benzoate is CN(C)c1cccc(C(=O)OCc2ccc(C#N)cc2)c1.
What is the InChIKey of (4-cyanophenyl)methyl 3-(dimethylamino)benzoate?
The InChIKey is SYGVZGGTBJXVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-19(2)16-5-3-4-15(10-16)17(20)21-12-14-8-6-13(11-18)7-9-14/h3-10H,12H2,1-2H3.
What are the key properties of (4-cyanophenyl)methyl 3-(dimethylamino)benzoate?
(4-cyanophenyl)methyl 3-(dimethylamino)benzoate has a molecular weight of 280.33 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 3-(dimethylamino)benzoate is sourced from PubChem (CID 2673278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).