(E)-N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide

C25H24N4O — CID 17219741

IUPAC(E)-N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccc(C(C)C)cc4)cc3n2)cc1
InChIInChI=1S/C25H24N4O/c1-17(2)20-9-6-19(7-10-20)8-15-25(30)26-21-11-14-23-24(16-21)28-29(27-23)22-12-4-18(3)5-13-22/h4-17H,1-3H3,(H,26,30)/b15-8+
InChIKeyJIVOMKUIVLTVNF-OVCLIPMQSA-N
MW396.49 g/mol
LogP5.50
Rot. Bonds5

About (E)-N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 17219741) has the molecular formula C25H24N4O and a molecular weight of 396.49 g/mol. Its IUPAC name is (E)-N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID17219741
Molecular FormulaC25H24N4O
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(E)-N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccc(C(C)C)cc4)cc3n2)cc1
InChIInChI=1S/C25H24N4O/c1-17(2)20-9-6-19(7-10-20)8-15-25(30)26-21-11-14-23-24(16-21)28-29(27-23)22-12-4-18(3)5-13-22/h4-17H,1-3H3,(H,26,30)/b15-8+
InChIKeyJIVOMKUIVLTVNF-OVCLIPMQSA-N
XLogP5.50
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]prop-2-enamide
CID 17219787
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]prop-2-enamide
CID 17220127
3,5-dimethyl-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide
CID 17220018
(E)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 1369419
(E)-3-(4-propan-2-ylphenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 26728883
(E)-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-phenylprop-2-enamide
CID 1370083
3-methyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]butanamide
CID 807150
(E)-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6061634
(E)-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6255396
(E)-N-(4-propan-2-ylphenyl)-3-pyridin-4-ylprop-2-enamide
CID 34908465
3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 806937
2-methyl-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide
CID 17099668

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 17219741) is (E)-N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide is Cc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccc(C(C)C)cc4)cc3n2)cc1.
What is the InChIKey of (E)-N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is JIVOMKUIVLTVNF-OVCLIPMQSA-N. The full InChI is InChI=1S/C25H24N4O/c1-17(2)20-9-6-19(7-10-20)8-15-25(30)26-21-11-14-23-24(16-21)28-29(27-23)22-12-4-18(3)5-13-22/h4-17H,1-3H3,(H,26,30)/b15-8+.
What are the key properties of (E)-N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 396.49 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 17219741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).