3-[2-[[benzyl(ethyl)amino]methyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C20H21N7 — CID 169346346

IUPAC3-[2-[[benzyl(ethyl)amino]methyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCCN(Cc1ccccc1)Cc1ccccc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C20H21N7/c1-2-27(14-16-8-4-3-5-9-16)15-17-10-6-7-11-19(17)22-13-18(12-21)20-23-25-26-24-20/h3-11,13,22H,2,14-15H2,1H3,(H,23,24,25,26)
InChIKeyJQLBVEAWTKYPCX-UHFFFAOYSA-N
MW359.44 g/mol
LogP3.20
Rot. Bonds8

About 3-[2-[[benzyl(ethyl)amino]methyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[2-[[benzyl(ethyl)amino]methyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169346346) has the molecular formula C20H21N7 and a molecular weight of 359.44 g/mol. Its IUPAC name is 3-[2-[[benzyl(ethyl)amino]methyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-[[benzyl(ethyl)amino]methyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169346346
Molecular FormulaC20H21N7
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name3-[2-[[benzyl(ethyl)amino]methyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCCN(Cc1ccccc1)Cc1ccccc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C20H21N7/c1-2-27(14-16-8-4-3-5-9-16)15-17-10-6-7-11-19(17)22-13-18(12-21)20-23-25-26-24-20/h3-11,13,22H,2,14-15H2,1H3,(H,23,24,25,26)
InChIKeyJQLBVEAWTKYPCX-UHFFFAOYSA-N
XLogP3.20
TPSA93.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide
CID 169342393
3-(2-phenylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342546
3-[2-(3-hydroxypentan-3-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344140
N-benzyl-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-methylbenzenesulfonamide
CID 169345296
3-(2-tert-butylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343306
3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342304
3-[2-(2-methoxyphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343565
3-[2-(2-ethoxyethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342911
3-[2-[(2-fluorophenyl)methylsulfanyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343307
3-(acridin-9-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342177
3-[2-(2-hydroxyethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345345
3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344261

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[benzyl(ethyl)amino]methyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[2-[[benzyl(ethyl)amino]methyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169346346) is 3-[2-[[benzyl(ethyl)amino]methyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[2-[[benzyl(ethyl)amino]methyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[2-[[benzyl(ethyl)amino]methyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is CCN(Cc1ccccc1)Cc1ccccc1NC=C(C#N)c1nn[nH]n1.
What is the InChIKey of 3-[2-[[benzyl(ethyl)amino]methyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is JQLBVEAWTKYPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7/c1-2-27(14-16-8-4-3-5-9-16)15-17-10-6-7-11-19(17)22-13-18(12-21)20-23-25-26-24-20/h3-11,13,22H,2,14-15H2,1H3,(H,23,24,25,26).
What are the key properties of 3-[2-[[benzyl(ethyl)amino]methyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[2-[[benzyl(ethyl)amino]methyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 359.44 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[benzyl(ethyl)amino]methyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169346346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).