4-cyano-N-[2-cyano-1-(4-cyano-6-methylbenzotriazol-2-yl)propan-2-yl]benzamide

C20H15N7O — CID 90050199

IUPAC4-cyano-N-[2-cyano-1-(4-cyano-6-methylbenzotriazol-2-yl)propan-2-yl]benzamide
SMILESCc1cc(C#N)c2nn(CC(C)(C#N)NC(=O)c3ccc(C#N)cc3)nc2c1
InChIInChI=1S/C20H15N7O/c1-13-7-16(10-22)18-17(8-13)25-27(26-18)12-20(2,11-23)24-19(28)15-5-3-14(9-21)4-6-15/h3-8H,12H2,1-2H3,(H,24,28)
InChIKeyFMXQYPDXBUEXPW-UHFFFAOYSA-N
MW369.39 g/mol
LogP2.20
Rot. Bonds4

About 4-cyano-N-[2-cyano-1-(4-cyano-6-methylbenzotriazol-2-yl)propan-2-yl]benzamide

4-cyano-N-[2-cyano-1-(4-cyano-6-methylbenzotriazol-2-yl)propan-2-yl]benzamide (PubChem CID 90050199) has the molecular formula C20H15N7O and a molecular weight of 369.39 g/mol. Its IUPAC name is 4-cyano-N-[2-cyano-1-(4-cyano-6-methylbenzotriazol-2-yl)propan-2-yl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[2-cyano-1-(4-cyano-6-methylbenzotriazol-2-yl)propan-2-yl]benzamide
PubChem CID90050199
Molecular FormulaC20H15N7O
Molecular Weight369.39 g/mol
Exact Mass369.13
IUPAC Name4-cyano-N-[2-cyano-1-(4-cyano-6-methylbenzotriazol-2-yl)propan-2-yl]benzamide
SMILESCc1cc(C#N)c2nn(CC(C)(C#N)NC(=O)c3ccc(C#N)cc3)nc2c1
InChIInChI=1S/C20H15N7O/c1-13-7-16(10-22)18-17(8-13)25-27(26-18)12-20(2,11-23)24-19(28)15-5-3-14(9-21)4-6-15/h3-8H,12H2,1-2H3,(H,24,28)
InChIKeyFMXQYPDXBUEXPW-UHFFFAOYSA-N
XLogP2.20
TPSA131.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-cyano-1-(5-methylbenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
CID 66620500
N-[2-cyano-1-[4-cyano-6-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 87078075
N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 25122294
N-[1-(6-bromo-7-methyltriazolo[4,5-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 137354000
N-(2-cyanobutan-2-yl)-4-ethylbenzamide
CID 51089526
N-[3-(bromomethyl)pentan-3-yl]-4-cyanobenzamide
CID 113275769
N-(2-cyanobutan-2-yl)-3-methylbenzamide
CID 51089539
4-cyano-N-(4,6-dimethyl-2-pyridinyl)benzamide
CID 14593012
N-(2-cyanobutan-2-yl)-3-fluoro-5-methylbenzamide
CID 113244762
3,4-dichloro-N-(2-cyanobutan-2-yl)benzamide
CID 51089519
4-cyano-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 2150716
N'-(4-tert-butylbenzoyl)-4-cyanobenzohydrazide
CID 7980032

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-cyano-1-(4-cyano-6-methylbenzotriazol-2-yl)propan-2-yl]benzamide?
The IUPAC name of 4-cyano-N-[2-cyano-1-(4-cyano-6-methylbenzotriazol-2-yl)propan-2-yl]benzamide (CID 90050199) is 4-cyano-N-[2-cyano-1-(4-cyano-6-methylbenzotriazol-2-yl)propan-2-yl]benzamide.
What is the SMILES notation for 4-cyano-N-[2-cyano-1-(4-cyano-6-methylbenzotriazol-2-yl)propan-2-yl]benzamide?
The canonical SMILES for 4-cyano-N-[2-cyano-1-(4-cyano-6-methylbenzotriazol-2-yl)propan-2-yl]benzamide is Cc1cc(C#N)c2nn(CC(C)(C#N)NC(=O)c3ccc(C#N)cc3)nc2c1.
What is the InChIKey of 4-cyano-N-[2-cyano-1-(4-cyano-6-methylbenzotriazol-2-yl)propan-2-yl]benzamide?
The InChIKey is FMXQYPDXBUEXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N7O/c1-13-7-16(10-22)18-17(8-13)25-27(26-18)12-20(2,11-23)24-19(28)15-5-3-14(9-21)4-6-15/h3-8H,12H2,1-2H3,(H,24,28).
What are the key properties of 4-cyano-N-[2-cyano-1-(4-cyano-6-methylbenzotriazol-2-yl)propan-2-yl]benzamide?
4-cyano-N-[2-cyano-1-(4-cyano-6-methylbenzotriazol-2-yl)propan-2-yl]benzamide has a molecular weight of 369.39 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-cyano-1-(4-cyano-6-methylbenzotriazol-2-yl)propan-2-yl]benzamide is sourced from PubChem (CID 90050199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).