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

C16H20N8O — CID 169346961

IUPAC3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCOc1cc(NC=C(C#N)c2nn[nH]n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C16H20N8O/c1-23-5-7-24(8-6-23)14-4-3-13(9-15(14)25-2)18-11-12(10-17)16-19-21-22-20-16/h3-4,9,11,18H,5-8H2,1-2H3,(H,19,20,21,22)
InChIKeyITKZQFFALKDSKF-UHFFFAOYSA-N
MW340.39 g/mol
LogP0.94
Rot. Bonds5

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

3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169346961) has the molecular formula C16H20N8O and a molecular weight of 340.39 g/mol. Its IUPAC name is 3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169346961
Molecular FormulaC16H20N8O
Molecular Weight340.39 g/mol
Exact Mass340.18
IUPAC Name3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCOc1cc(NC=C(C#N)c2nn[nH]n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C16H20N8O/c1-23-5-7-24(8-6-23)14-4-3-13(9-15(14)25-2)18-11-12(10-17)16-19-21-22-20-16/h3-4,9,11,18H,5-8H2,1-2H3,(H,19,20,21,22)
InChIKeyITKZQFFALKDSKF-UHFFFAOYSA-N
XLogP0.94
TPSA105.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-(3-methoxy-4-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344204
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(4-methylpiperidin-1-yl)benzoic acid
CID 169345263
tert-butyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 169342694
3-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343883
3-[3-chloro-4-(4-methoxyphenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345191
tert-butyl 7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 169344861
methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169346343
methyl 1-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]piperidine-4-carboxylate
CID 169346022
3-(5-chloro-2-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344451
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
3-[3-(2-methyltetrazol-5-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343159

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169346961) is 3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is COc1cc(NC=C(C#N)c2nn[nH]n2)ccc1N1CCN(C)CC1.
What is the InChIKey of 3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is ITKZQFFALKDSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N8O/c1-23-5-7-24(8-6-23)14-4-3-13(9-15(14)25-2)18-11-12(10-17)16-19-21-22-20-16/h3-4,9,11,18H,5-8H2,1-2H3,(H,19,20,21,22).
What are the key properties of 3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 340.39 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169346961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).