2-cyano-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide

C21H24N6O — CID 168522648

IUPAC2-cyano-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)CC#N)cc3n2)c(C)c1
InChIInChI=1S/C21H24N6O/c1-5-26(6-2)16-7-8-20(15(4)11-16)27-24-18-12-14(3)17(13-19(18)25-27)23-21(28)9-10-22/h7-8,11-13H,5-6,9H2,1-4H3,(H,23,28)
InChIKeyYEHYWTLSLZNQCI-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.74
Rot. Bonds6

About 2-cyano-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide

2-cyano-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide (PubChem CID 168522648) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-cyano-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide
PubChem CID168522648
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name2-cyano-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)CC#N)cc3n2)c(C)c1
InChIInChI=1S/C21H24N6O/c1-5-26(6-2)16-7-8-20(15(4)11-16)27-24-18-12-14(3)17(13-19(18)25-27)23-21(28)9-10-22/h7-8,11-13H,5-6,9H2,1-4H3,(H,23,28)
InChIKeyYEHYWTLSLZNQCI-UHFFFAOYSA-N
XLogP3.74
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide
CID 17111135
N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]propanamide
CID 22778161
N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-(4-methoxyphenoxy)acetamide
CID 17111168
2-chloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide
CID 17111155
N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide
CID 3552988
2-(2-chlorophenoxy)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide
CID 17117401
N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 17117403
3-bromo-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-4-methoxybenzamide
CID 17319018
4-[(2R)-butan-2-yl]oxy-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide
CID 29094030
2-cyano-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]acetamide
CID 168522128
3-butoxy-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17316841
N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 17316885

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide?
The IUPAC name of 2-cyano-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide (CID 168522648) is 2-cyano-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide.
What is the SMILES notation for 2-cyano-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide?
The canonical SMILES for 2-cyano-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide is CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)CC#N)cc3n2)c(C)c1.
What is the InChIKey of 2-cyano-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide?
The InChIKey is YEHYWTLSLZNQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O/c1-5-26(6-2)16-7-8-20(15(4)11-16)27-24-18-12-14(3)17(13-19(18)25-27)23-21(28)9-10-22/h7-8,11-13H,5-6,9H2,1-4H3,(H,23,28).
What are the key properties of 2-cyano-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide?
2-cyano-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide has a molecular weight of 376.46 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide is sourced from PubChem (CID 168522648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).