benzyl 2-[3-cyano-N-(1H-imidazol-5-ylmethyl)anilino]acetate

C20H18N4O2 — CID 70278580

IUPACbenzyl 2-[3-cyano-N-(1H-imidazol-5-ylmethyl)anilino]acetate
SMILESN#Cc1cccc(N(CC(=O)OCc2ccccc2)Cc2cnc[nH]2)c1
InChIInChI=1S/C20H18N4O2/c21-10-17-7-4-8-19(9-17)24(12-18-11-22-15-23-18)13-20(25)26-14-16-5-2-1-3-6-16/h1-9,11,15H,12-14H2,(H,22,23)
InChIKeyVELXRHXQDFOQIH-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.03
Rot. Bonds7

About benzyl 2-[3-cyano-N-(1H-imidazol-5-ylmethyl)anilino]acetate

benzyl 2-[3-cyano-N-(1H-imidazol-5-ylmethyl)anilino]acetate (PubChem CID 70278580) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is benzyl 2-[3-cyano-N-(1H-imidazol-5-ylmethyl)anilino]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-cyano-N-(1H-imidazol-5-ylmethyl)anilino]acetate
PubChem CID70278580
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Namebenzyl 2-[3-cyano-N-(1H-imidazol-5-ylmethyl)anilino]acetate
SMILESN#Cc1cccc(N(CC(=O)OCc2ccccc2)Cc2cnc[nH]2)c1
InChIInChI=1S/C20H18N4O2/c21-10-17-7-4-8-19(9-17)24(12-18-11-22-15-23-18)13-20(25)26-14-16-5-2-1-3-6-16/h1-9,11,15H,12-14H2,(H,22,23)
InChIKeyVELXRHXQDFOQIH-UHFFFAOYSA-N
XLogP3.03
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(3-cyano-N-propylanilino)acetate
CID 102815922
(3-cyanophenyl)methyl 2-(4-fluorophenoxy)acetate
CID 41383660
4-[3-cyano-N-[2-(4-cyanophenyl)ethyl]anilino]butanoic acid
CID 70065593
(3-cyanophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763475
(3-cyanophenyl)methyl 2-(4-phenylphenoxy)acetate
CID 9140499
ethyl 2-(N-benzyl-3-cyanoanilino)propanoate
CID 142029964
methyl 2-(N-amino-3-cyanoanilino)acetate
CID 54460083
2-[benzyl-[2-[[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid
CID 67421786
2-[[2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-benzylamino]acetic acid
CID 67430533
N-(3-cyanophenyl)-N-methyl-3-phenylpropanamide
CID 47407952
(3-cyanophenyl)methyl 2-(3-aminophenyl)acetate
CID 62499042
2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid
CID 22072677

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-cyano-N-(1H-imidazol-5-ylmethyl)anilino]acetate?
The IUPAC name of benzyl 2-[3-cyano-N-(1H-imidazol-5-ylmethyl)anilino]acetate (CID 70278580) is benzyl 2-[3-cyano-N-(1H-imidazol-5-ylmethyl)anilino]acetate.
What is the SMILES notation for benzyl 2-[3-cyano-N-(1H-imidazol-5-ylmethyl)anilino]acetate?
The canonical SMILES for benzyl 2-[3-cyano-N-(1H-imidazol-5-ylmethyl)anilino]acetate is N#Cc1cccc(N(CC(=O)OCc2ccccc2)Cc2cnc[nH]2)c1.
What is the InChIKey of benzyl 2-[3-cyano-N-(1H-imidazol-5-ylmethyl)anilino]acetate?
The InChIKey is VELXRHXQDFOQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c21-10-17-7-4-8-19(9-17)24(12-18-11-22-15-23-18)13-20(25)26-14-16-5-2-1-3-6-16/h1-9,11,15H,12-14H2,(H,22,23).
What are the key properties of benzyl 2-[3-cyano-N-(1H-imidazol-5-ylmethyl)anilino]acetate?
benzyl 2-[3-cyano-N-(1H-imidazol-5-ylmethyl)anilino]acetate has a molecular weight of 346.39 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-cyano-N-(1H-imidazol-5-ylmethyl)anilino]acetate is sourced from PubChem (CID 70278580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).