3-[[(4-cyanophenyl)methyl-(2-methoxyethyl)amino]methyl]benzoic acid

C19H20N2O3 — CID 122028958

IUPAC3-[[(4-cyanophenyl)methyl-(2-methoxyethyl)amino]methyl]benzoic acid
SMILESCOCCN(Cc1ccc(C#N)cc1)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C19H20N2O3/c1-24-10-9-21(13-16-7-5-15(12-20)6-8-16)14-17-3-2-4-18(11-17)19(22)23/h2-8,11H,9-10,13-14H2,1H3,(H,22,23)
InChIKeyHUWZAFAKGHUBEV-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.91
Rot. Bonds8

About 3-[[(4-cyanophenyl)methyl-(2-methoxyethyl)amino]methyl]benzoic acid

3-[[(4-cyanophenyl)methyl-(2-methoxyethyl)amino]methyl]benzoic acid (PubChem CID 122028958) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-[[(4-cyanophenyl)methyl-(2-methoxyethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(4-cyanophenyl)methyl-(2-methoxyethyl)amino]methyl]benzoic acid
PubChem CID122028958
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name3-[[(4-cyanophenyl)methyl-(2-methoxyethyl)amino]methyl]benzoic acid
SMILESCOCCN(Cc1ccc(C#N)cc1)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C19H20N2O3/c1-24-10-9-21(13-16-7-5-15(12-20)6-8-16)14-17-3-2-4-18(11-17)19(22)23/h2-8,11H,9-10,13-14H2,1H3,(H,22,23)
InChIKeyHUWZAFAKGHUBEV-UHFFFAOYSA-N
XLogP2.91
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[ethyl(2-methoxyethyl)amino]methyl]benzoic acid
CID 55136245
3-[[bis(2-methoxyethyl)amino]methoxy]benzoic acid
CID 20989136
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028
3-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 22685949
3-[[2-methoxyethyl(3-methoxypropyl)amino]methyl]-N-phenylbenzamide
CID 87022215
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
3-[(3-bromobenzoyl)amino]-N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)benzamide
CID 112832674
3-[[bis(3-methylbutyl)amino]methyl]benzoic acid
CID 107870320
3-cyanobenzoic acid;silver
CID 88821173
3-[[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylamino]methyl]benzonitrile
CID 104563017
2-[4-[[2-cyanoethyl(2-methoxyethyl)amino]methyl]phenyl]acetic acid
CID 105346010
4-[[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]benzonitrile
CID 112841986

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-cyanophenyl)methyl-(2-methoxyethyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(4-cyanophenyl)methyl-(2-methoxyethyl)amino]methyl]benzoic acid (CID 122028958) is 3-[[(4-cyanophenyl)methyl-(2-methoxyethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(4-cyanophenyl)methyl-(2-methoxyethyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(4-cyanophenyl)methyl-(2-methoxyethyl)amino]methyl]benzoic acid is COCCN(Cc1ccc(C#N)cc1)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(4-cyanophenyl)methyl-(2-methoxyethyl)amino]methyl]benzoic acid?
The InChIKey is HUWZAFAKGHUBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-24-10-9-21(13-16-7-5-15(12-20)6-8-16)14-17-3-2-4-18(11-17)19(22)23/h2-8,11H,9-10,13-14H2,1H3,(H,22,23).
What are the key properties of 3-[[(4-cyanophenyl)methyl-(2-methoxyethyl)amino]methyl]benzoic acid?
3-[[(4-cyanophenyl)methyl-(2-methoxyethyl)amino]methyl]benzoic acid has a molecular weight of 324.38 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-cyanophenyl)methyl-(2-methoxyethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 122028958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).