3-[4-(3-pyrrolidin-1-ylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C17H21N7O — CID 169343584

IUPAC3-[4-(3-pyrrolidin-1-ylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(OCCCN2CCCC2)cc1)c1nn[nH]n1
InChIInChI=1S/C17H21N7O/c18-12-14(17-20-22-23-21-17)13-19-15-4-6-16(7-5-15)25-11-3-10-24-8-1-2-9-24/h4-7,13,19H,1-3,8-11H2,(H,20,21,22,23)
InChIKeyFVXRESBGPJAVLU-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.04
Rot. Bonds8

About 3-[4-(3-pyrrolidin-1-ylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[4-(3-pyrrolidin-1-ylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169343584) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-[4-(3-pyrrolidin-1-ylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-(3-pyrrolidin-1-ylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169343584
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name3-[4-(3-pyrrolidin-1-ylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(OCCCN2CCCC2)cc1)c1nn[nH]n1
InChIInChI=1S/C17H21N7O/c18-12-14(17-20-22-23-21-17)13-19-15-4-6-16(7-5-15)25-11-3-10-24-8-1-2-9-24/h4-7,13,19H,1-3,8-11H2,(H,20,21,22,23)
InChIKeyFVXRESBGPJAVLU-UHFFFAOYSA-N
XLogP2.04
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-(diethylamino)ethoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345611
3-(3-methoxy-4-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344204
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
3-[4-(2-bromoacetyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346246
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
3-(5-chloro-2-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344451
3-[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346235
3-[4-(2-hydroxyethylsulfonylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344609
3-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344120
3-[(3-bromo-2H-indazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344403
3-[2-(2-hydroxyethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345345

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-pyrrolidin-1-ylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[4-(3-pyrrolidin-1-ylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169343584) is 3-[4-(3-pyrrolidin-1-ylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[4-(3-pyrrolidin-1-ylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[4-(3-pyrrolidin-1-ylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1ccc(OCCCN2CCCC2)cc1)c1nn[nH]n1.
What is the InChIKey of 3-[4-(3-pyrrolidin-1-ylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is FVXRESBGPJAVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O/c18-12-14(17-20-22-23-21-17)13-19-15-4-6-16(7-5-15)25-11-3-10-24-8-1-2-9-24/h4-7,13,19H,1-3,8-11H2,(H,20,21,22,23).
What are the key properties of 3-[4-(3-pyrrolidin-1-ylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[4-(3-pyrrolidin-1-ylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 339.40 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-pyrrolidin-1-ylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169343584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).