N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-phenylprop-2-enamide

C23H19ClN4O2 — CID 1277229

IUPACN-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-phenylprop-2-enamide
SMILESCOc1ccc(-n2nc3cc(C)c(NC(=O)C=Cc4ccccc4)cc3n2)cc1Cl
InChIInChI=1S/C23H19ClN4O2/c1-15-12-20-21(27-28(26-20)17-9-10-22(30-2)18(24)13-17)14-19(15)25-23(29)11-8-16-6-4-3-5-7-16/h3-14H,1-2H3,(H,25,29)
InChIKeyUUFSFHACINTMRJ-UHFFFAOYSA-N
MW418.88 g/mol
LogP5.04
Rot. Bonds5

About N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-phenylprop-2-enamide

N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-phenylprop-2-enamide (PubChem CID 1277229) has the molecular formula C23H19ClN4O2 and a molecular weight of 418.88 g/mol. Its IUPAC name is N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-phenylprop-2-enamide
PubChem CID1277229
Molecular FormulaC23H19ClN4O2
Molecular Weight418.88 g/mol
Exact Mass418.12
IUPAC NameN-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-phenylprop-2-enamide
SMILESCOc1ccc(-n2nc3cc(C)c(NC(=O)C=Cc4ccccc4)cc3n2)cc1Cl
InChIInChI=1S/C23H19ClN4O2/c1-15-12-20-21(27-28(26-20)17-9-10-22(30-2)18(24)13-17)14-19(15)25-23(29)11-8-16-6-4-3-5-7-16/h3-14H,1-2H3,(H,25,29)
InChIKeyUUFSFHACINTMRJ-UHFFFAOYSA-N
XLogP5.04
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.88
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 3722405
(E)-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-phenylprop-2-enamide
CID 1275862
N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide
CID 1344869
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 1344053
(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-phenylbenzotriazol-5-yl)prop-2-enamide
CID 1395089
(E)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17220501
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 23961305
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 1334038
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(2-chloro-4-methylphenoxy)acetamide
CID 23992403
2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]acetamide
CID 23821651
N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-3-phenylprop-2-enamide
CID 3833174
N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methylbenzenesulfonamide
CID 169372023

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-phenylprop-2-enamide?
The IUPAC name of N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-phenylprop-2-enamide (CID 1277229) is N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-phenylprop-2-enamide is COc1ccc(-n2nc3cc(C)c(NC(=O)C=Cc4ccccc4)cc3n2)cc1Cl.
What is the InChIKey of N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-phenylprop-2-enamide?
The InChIKey is UUFSFHACINTMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O2/c1-15-12-20-21(27-28(26-20)17-9-10-22(30-2)18(24)13-17)14-19(15)25-23(29)11-8-16-6-4-3-5-7-16/h3-14H,1-2H3,(H,25,29).
What are the key properties of N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-phenylprop-2-enamide?
N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-phenylprop-2-enamide has a molecular weight of 418.88 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 1277229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).