3-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C16H18N8O — CID 169343092

IUPAC3-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCCn1c(=O)n(CC)c2cc(NC=C(C#N)c3nn[nH]n3)c(C)cc21
InChIInChI=1S/C16H18N8O/c1-4-23-13-6-10(3)12(7-14(13)24(5-2)16(23)25)18-9-11(8-17)15-19-21-22-20-15/h6-7,9,18H,4-5H2,1-3H3,(H,19,20,21,22)
InChIKeyAVVNMDVSHYAFJX-UHFFFAOYSA-N
MW338.38 g/mol
LogP1.64
Rot. Bonds5

About 3-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169343092) has the molecular formula C16H18N8O and a molecular weight of 338.38 g/mol. Its IUPAC name is 3-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169343092
Molecular FormulaC16H18N8O
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Name3-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCCn1c(=O)n(CC)c2cc(NC=C(C#N)c3nn[nH]n3)c(C)cc21
InChIInChI=1S/C16H18N8O/c1-4-23-13-6-10(3)12(7-14(13)24(5-2)16(23)25)18-9-11(8-17)15-19-21-22-20-15/h6-7,9,18H,4-5H2,1-3H3,(H,19,20,21,22)
InChIKeyAVVNMDVSHYAFJX-UHFFFAOYSA-N
XLogP1.64
TPSA117.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methylbenzoic acid
CID 169343368
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid
CID 169346911
(Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 51539224
N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,4,6-trimethylphenyl]acetamide
CID 169344790
3-(4-bromo-2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346655
3-(2-bromo-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342240
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methylbenzenesulfonic acid
CID 169346738
3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342304
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-5-methylbenzenesulfonic acid
CID 169345530
3-[(4,6-dimethyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 67885444
N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide
CID 169342393
3-(2,3,4,5-tetrachloroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342941

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169343092) is 3-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is CCn1c(=O)n(CC)c2cc(NC=C(C#N)c3nn[nH]n3)c(C)cc21.
What is the InChIKey of 3-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is AVVNMDVSHYAFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N8O/c1-4-23-13-6-10(3)12(7-14(13)24(5-2)16(23)25)18-9-11(8-17)15-19-21-22-20-15/h6-7,9,18H,4-5H2,1-3H3,(H,19,20,21,22).
What are the key properties of 3-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 338.38 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169343092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).