2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-cyclooctylbenzamide

C19H23N7O — CID 169343082

IUPAC2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-cyclooctylbenzamide
SMILESN#CC(=CNc1ccccc1C(=O)NC1CCCCCCC1)c1nn[nH]n1
InChIInChI=1S/C19H23N7O/c20-12-14(18-23-25-26-24-18)13-21-17-11-7-6-10-16(17)19(27)22-15-8-4-2-1-3-5-9-15/h6-7,10-11,13,15,21H,1-5,8-9H2,(H,22,27)(H,23,24,25,26)
InChIKeyWXGWILABGFRLKS-UHFFFAOYSA-N
MW365.44 g/mol
LogP3.02
Rot. Bonds5

About 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-cyclooctylbenzamide

2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-cyclooctylbenzamide (PubChem CID 169343082) has the molecular formula C19H23N7O and a molecular weight of 365.44 g/mol. Its IUPAC name is 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-cyclooctylbenzamide.

Molecular Properties

Compound Name2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-cyclooctylbenzamide
PubChem CID169343082
Molecular FormulaC19H23N7O
Molecular Weight365.44 g/mol
Exact Mass365.20
IUPAC Name2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-cyclooctylbenzamide
SMILESN#CC(=CNc1ccccc1C(=O)NC1CCCCCCC1)c1nn[nH]n1
InChIInChI=1S/C19H23N7O/c20-12-14(18-23-25-26-24-18)13-21-17-11-7-6-10-16(17)19(27)22-15-8-4-2-1-3-5-9-15/h6-7,10-11,13,15,21H,1-5,8-9H2,(H,22,27)(H,23,24,25,26)
InChIKeyWXGWILABGFRLKS-UHFFFAOYSA-N
XLogP3.02
TPSA119.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-2-yl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
CID 169343846
3-[(2-cyclohexyl-1,3-dioxoisoindol-4-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345517
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(3-methoxyphenyl)benzamide
CID 169343294
3-(2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342450
3-[2-[(1-methylpiperidin-4-yl)methoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345691
2-[[(Z)-2-cyano-3-(cyclododecylamino)-3-oxoprop-1-enyl]amino]benzamide
CID 108862742
N-cycloheptyl-2-(propan-2-ylamino)benzamide
CID 63107657
3-(3-bromo-2-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342446
3-[2-(2-methoxyphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343565
8-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1-sulfonic acid
CID 169347031
3-(2-acetyl-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343338
3-(1H-indazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169347034

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-cyclooctylbenzamide?
The IUPAC name of 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-cyclooctylbenzamide (CID 169343082) is 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-cyclooctylbenzamide.
What is the SMILES notation for 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-cyclooctylbenzamide?
The canonical SMILES for 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-cyclooctylbenzamide is N#CC(=CNc1ccccc1C(=O)NC1CCCCCCC1)c1nn[nH]n1.
What is the InChIKey of 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-cyclooctylbenzamide?
The InChIKey is WXGWILABGFRLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O/c20-12-14(18-23-25-26-24-18)13-21-17-11-7-6-10-16(17)19(27)22-15-8-4-2-1-3-5-9-15/h6-7,10-11,13,15,21H,1-5,8-9H2,(H,22,27)(H,23,24,25,26).
What are the key properties of 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-cyclooctylbenzamide?
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-cyclooctylbenzamide has a molecular weight of 365.44 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-cyclooctylbenzamide is sourced from PubChem (CID 169343082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).