4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-[3-(dimethylamino)propyl]benzamide

C16H20N8O — CID 169344475

IUPAC4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-[3-(dimethylamino)propyl]benzamide
SMILESCN(C)CCCNC(=O)c1ccc(NC=C(C#N)c2nn[nH]n2)cc1
InChIInChI=1S/C16H20N8O/c1-24(2)9-3-8-18-16(25)12-4-6-14(7-5-12)19-11-13(10-17)15-20-22-23-21-15/h4-7,11,19H,3,8-9H2,1-2H3,(H,18,25)(H,20,21,22,23)
InChIKeyJDLKNHBEMMKBES-UHFFFAOYSA-N
MW340.39 g/mol
LogP0.86
Rot. Bonds8

About 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-[3-(dimethylamino)propyl]benzamide

4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-[3-(dimethylamino)propyl]benzamide (PubChem CID 169344475) has the molecular formula C16H20N8O and a molecular weight of 340.39 g/mol. Its IUPAC name is 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-[3-(dimethylamino)propyl]benzamide.

Molecular Properties

Compound Name4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-[3-(dimethylamino)propyl]benzamide
PubChem CID169344475
Molecular FormulaC16H20N8O
Molecular Weight340.39 g/mol
Exact Mass340.18
IUPAC Name4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-[3-(dimethylamino)propyl]benzamide
SMILESCN(C)CCCNC(=O)c1ccc(NC=C(C#N)c2nn[nH]n2)cc1
InChIInChI=1S/C16H20N8O/c1-24(2)9-3-8-18-16(25)12-4-6-14(7-5-12)19-11-13(10-17)15-20-22-23-21-15/h4-7,11,19H,3,8-9H2,1-2H3,(H,18,25)(H,20,21,22,23)
InChIKeyJDLKNHBEMMKBES-UHFFFAOYSA-N
XLogP0.86
TPSA122.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 50.86
H-Bond Donors ≤ 53
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-bromoacetyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346246
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
CID 169346904
methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169346343
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 169344364
2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetic acid
CID 169346937
N-[3-(dimethylamino)propyl]-4-fluorobenzamide
CID 2249894
tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169342375
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-diethylbenzamide
CID 169343475
3-[4-(3-acetylphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343040
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-(methylamino)benzonitrile
CID 169346229

Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-[3-(dimethylamino)propyl]benzamide?
The IUPAC name of 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-[3-(dimethylamino)propyl]benzamide (CID 169344475) is 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-[3-(dimethylamino)propyl]benzamide.
What is the SMILES notation for 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-[3-(dimethylamino)propyl]benzamide?
The canonical SMILES for 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-[3-(dimethylamino)propyl]benzamide is CN(C)CCCNC(=O)c1ccc(NC=C(C#N)c2nn[nH]n2)cc1.
What is the InChIKey of 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-[3-(dimethylamino)propyl]benzamide?
The InChIKey is JDLKNHBEMMKBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N8O/c1-24(2)9-3-8-18-16(25)12-4-6-14(7-5-12)19-11-13(10-17)15-20-22-23-21-15/h4-7,11,19H,3,8-9H2,1-2H3,(H,18,25)(H,20,21,22,23).
What are the key properties of 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-[3-(dimethylamino)propyl]benzamide?
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-[3-(dimethylamino)propyl]benzamide has a molecular weight of 340.39 g/mol, XLogP of 0.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-[3-(dimethylamino)propyl]benzamide is sourced from PubChem (CID 169344475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).