5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(4-methylpiperidin-1-yl)benzoic acid

C17H19N7O2 — CID 169345263

IUPAC5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(4-methylpiperidin-1-yl)benzoic acid
SMILESCC1CCN(c2ccc(NC=C(C#N)c3nn[nH]n3)cc2C(=O)O)CC1
InChIInChI=1S/C17H19N7O2/c1-11-4-6-24(7-5-11)15-3-2-13(8-14(15)17(25)26)19-10-12(9-18)16-20-22-23-21-16/h2-3,8,10-11,19H,4-7H2,1H3,(H,25,26)(H,20,21,22,23)
InChIKeyJZBGTVFNNHYADK-UHFFFAOYSA-N
MW353.39 g/mol
LogP2.11
Rot. Bonds5

About 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(4-methylpiperidin-1-yl)benzoic acid

5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(4-methylpiperidin-1-yl)benzoic acid (PubChem CID 169345263) has the molecular formula C17H19N7O2 and a molecular weight of 353.39 g/mol. Its IUPAC name is 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(4-methylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(4-methylpiperidin-1-yl)benzoic acid
PubChem CID169345263
Molecular FormulaC17H19N7O2
Molecular Weight353.39 g/mol
Exact Mass353.16
IUPAC Name5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(4-methylpiperidin-1-yl)benzoic acid
SMILESCC1CCN(c2ccc(NC=C(C#N)c3nn[nH]n3)cc2C(=O)O)CC1
InChIInChI=1S/C17H19N7O2/c1-11-4-6-24(7-5-11)15-3-2-13(8-14(15)17(25)26)19-10-12(9-18)16-20-22-23-21-16/h2-3,8,10-11,19H,4-7H2,1H3,(H,25,26)(H,20,21,22,23)
InChIKeyJZBGTVFNNHYADK-UHFFFAOYSA-N
XLogP2.11
TPSA130.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-chloro-4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343165
3-(3-methoxy-4-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344204
3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346961
methyl 1-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]piperidine-4-carboxylate
CID 169346022
3-[4-(2,6-dimethylmorpholin-4-yl)-3-nitroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343041
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 169344364
3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343524
2-(2H-tetrazol-5-yl)-3-[(1,3,3-trimethyl-2-oxoindol-5-yl)amino]prop-2-enenitrile
CID 169346410
3-[3-(2-methyl-5-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342849
tert-butyl 7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 169344861
2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetic acid
CID 169346937
3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346568

Frequently Asked Questions

What is the IUPAC name of 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(4-methylpiperidin-1-yl)benzoic acid?
The IUPAC name of 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(4-methylpiperidin-1-yl)benzoic acid (CID 169345263) is 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(4-methylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(4-methylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(4-methylpiperidin-1-yl)benzoic acid is CC1CCN(c2ccc(NC=C(C#N)c3nn[nH]n3)cc2C(=O)O)CC1.
What is the InChIKey of 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(4-methylpiperidin-1-yl)benzoic acid?
The InChIKey is JZBGTVFNNHYADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O2/c1-11-4-6-24(7-5-11)15-3-2-13(8-14(15)17(25)26)19-10-12(9-18)16-20-22-23-21-16/h2-3,8,10-11,19H,4-7H2,1H3,(H,25,26)(H,20,21,22,23).
What are the key properties of 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(4-methylpiperidin-1-yl)benzoic acid?
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(4-methylpiperidin-1-yl)benzoic acid has a molecular weight of 353.39 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(4-methylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 169345263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).