3-[4-[2-(diethylamino)ethoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C16H21N7O — CID 169345611

IUPAC3-[4-[2-(diethylamino)ethoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCCN(CC)CCOc1ccc(NC=C(C#N)c2nn[nH]n2)cc1
InChIInChI=1S/C16H21N7O/c1-3-23(4-2)9-10-24-15-7-5-14(6-8-15)18-12-13(11-17)16-19-21-22-20-16/h5-8,12,18H,3-4,9-10H2,1-2H3,(H,19,20,21,22)
InChIKeyISFOMQWGKUGADY-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.90
Rot. Bonds9

About 3-[4-[2-(diethylamino)ethoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[4-[2-(diethylamino)ethoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169345611) has the molecular formula C16H21N7O and a molecular weight of 327.39 g/mol. Its IUPAC name is 3-[4-[2-(diethylamino)ethoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-[2-(diethylamino)ethoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169345611
Molecular FormulaC16H21N7O
Molecular Weight327.39 g/mol
Exact Mass327.18
IUPAC Name3-[4-[2-(diethylamino)ethoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCCN(CC)CCOc1ccc(NC=C(C#N)c2nn[nH]n2)cc1
InChIInChI=1S/C16H21N7O/c1-3-23(4-2)9-10-24-15-7-5-14(6-8-15)18-12-13(11-17)16-19-21-22-20-16/h5-8,12,18H,3-4,9-10H2,1-2H3,(H,19,20,21,22)
InChIKeyISFOMQWGKUGADY-UHFFFAOYSA-N
XLogP1.90
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-methylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342652
3-[4-(3-pyrrolidin-1-ylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343584
3-(4-phenylmethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342379
3-(4-propylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343810
3-[3-(2-phenoxyethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343189
methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169346343
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
3-[4-(2-bromoacetyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346246
3-[4-(3-chlorophenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342917
tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169342375
2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetic acid
CID 169346937
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide
CID 169346984

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(diethylamino)ethoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[4-[2-(diethylamino)ethoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169345611) is 3-[4-[2-(diethylamino)ethoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[4-[2-(diethylamino)ethoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[4-[2-(diethylamino)ethoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is CCN(CC)CCOc1ccc(NC=C(C#N)c2nn[nH]n2)cc1.
What is the InChIKey of 3-[4-[2-(diethylamino)ethoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is ISFOMQWGKUGADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O/c1-3-23(4-2)9-10-24-15-7-5-14(6-8-15)18-12-13(11-17)16-19-21-22-20-16/h5-8,12,18H,3-4,9-10H2,1-2H3,(H,19,20,21,22).
What are the key properties of 3-[4-[2-(diethylamino)ethoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[4-[2-(diethylamino)ethoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 327.39 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(diethylamino)ethoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169345611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).