1-[2-(3,4-dimethoxyphenyl)ethyl]imidazole-2-carbonitrile

C14H15N3O2 — CID 167905632

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]imidazole-2-carbonitrile
SMILESCOc1ccc(CCn2ccnc2C#N)cc1OC
InChIInChI=1S/C14H15N3O2/c1-18-12-4-3-11(9-13(12)19-2)5-7-17-8-6-16-14(17)10-15/h3-4,6,8-9H,5,7H2,1-2H3
InChIKeyQWPIATPIZIEKJU-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.01
Rot. Bonds5

About 1-[2-(3,4-dimethoxyphenyl)ethyl]imidazole-2-carbonitrile

1-[2-(3,4-dimethoxyphenyl)ethyl]imidazole-2-carbonitrile (PubChem CID 167905632) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]imidazole-2-carbonitrile.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]imidazole-2-carbonitrile
PubChem CID167905632
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]imidazole-2-carbonitrile
SMILESCOc1ccc(CCn2ccnc2C#N)cc1OC
InChIInChI=1S/C14H15N3O2/c1-18-12-4-3-11(9-13(12)19-2)5-7-17-8-6-16-14(17)10-15/h3-4,6,8-9H,5,7H2,1-2H3
InChIKeyQWPIATPIZIEKJU-UHFFFAOYSA-N
XLogP2.01
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylimidazol-2-one
CID 19603658
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[2-(dimethylamino)ethenyl]-4-oxopyrimidine-5-carbonitrile
CID 1471802
2-[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]ethanamine
CID 61493364
2-methoxy-4-[(2-propylimidazol-1-yl)methyl]benzonitrile
CID 106788433
methyl 4-[(2-cyanoimidazol-1-yl)methyl]-2-fluorobenzoate
CID 113347419
2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 2731133
2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dihydroisoindole-5-carbonitrile
CID 94778704
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(trimethylsilyloxy)pyrrolidine-2,5-dione
CID 11236001
2-methoxy-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]benzonitrile
CID 65344033
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4,5-dimethyl-2-oxopyrrole-3-carbonitrile
CID 11500649
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149
6-[2-(3,4-dimethoxyphenyl)ethyl]-1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazine
CID 944065

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]imidazole-2-carbonitrile?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]imidazole-2-carbonitrile (CID 167905632) is 1-[2-(3,4-dimethoxyphenyl)ethyl]imidazole-2-carbonitrile.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]imidazole-2-carbonitrile?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]imidazole-2-carbonitrile is COc1ccc(CCn2ccnc2C#N)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]imidazole-2-carbonitrile?
The InChIKey is QWPIATPIZIEKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-18-12-4-3-11(9-13(12)19-2)5-7-17-8-6-16-14(17)10-15/h3-4,6,8-9H,5,7H2,1-2H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]imidazole-2-carbonitrile?
1-[2-(3,4-dimethoxyphenyl)ethyl]imidazole-2-carbonitrile has a molecular weight of 257.29 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]imidazole-2-carbonitrile is sourced from PubChem (CID 167905632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).