N-[5-tert-butyl-2-methoxy-3-[methyl(prop-2-enyl)amino]phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

C30H37N7O2 — CID 25171217

About N-[5-tert-butyl-2-methoxy-3-[methyl(prop-2-enyl)amino]phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

N-[5-tert-butyl-2-methoxy-3-[methyl(prop-2-enyl)amino]phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 25171217) has the molecular formula C30H37N7O2 and a molecular weight of 527.67 g/mol. Its IUPAC name is N-[5-tert-butyl-2-methoxy-3-[methyl(prop-2-enyl)amino]phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-2-methoxy-3-[methyl(prop-2-enyl)amino]phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• PubChem CID: 25171217
• Molecular Formula: C30H37N7O2
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.30
• IUPAC Name: N-[5-tert-butyl-2-methoxy-3-[methyl(prop-2-enyl)amino]phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• SMILES: C=CCN(C)c1cc(C(C)(C)C)cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)c1OC
• InChI: InChI=1S/C30H37N7O2/c1-10-13-35(7)27-16-22(30(4,5)6)15-24(28(27)39-9)32-29(38)21-12-11-19(2)26(14-21)37-18-25(33-34-37)23-17-31-36(8)20(23)3/h10-12,14-18H,1,13H2,2-9H3,(H,32,38)
• InChIKey: VREMQJKASOXMCB-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 90.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-2-methoxy-3-[methyl(prop-2-enyl)amino]phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

The IUPAC name of N-[5-tert-butyl-2-methoxy-3-[methyl(prop-2-enyl)amino]phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 25171217) is N-[5-tert-butyl-2-methoxy-3-[methyl(prop-2-enyl)amino]phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

What is the SMILES notation for N-[5-tert-butyl-2-methoxy-3-[methyl(prop-2-enyl)amino]phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

The canonical SMILES for N-[5-tert-butyl-2-methoxy-3-[methyl(prop-2-enyl)amino]phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is C=CCN(C)c1cc(C(C)(C)C)cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)c1OC.

What is the InChIKey of N-[5-tert-butyl-2-methoxy-3-[methyl(prop-2-enyl)amino]phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

The InChIKey is VREMQJKASOXMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O2/c1-10-13-35(7)27-16-22(30(4,5)6)15-24(28(27)39-9)32-29(38)21-12-11-19(2)26(14-21)37-18-25(33-34-37)23-17-31-36(8)20(23)3/h10-12,14-18H,1,13H2,2-9H3,(H,32,38).

What are the key properties of N-[5-tert-butyl-2-methoxy-3-[methyl(prop-2-enyl)amino]phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

N-[5-tert-butyl-2-methoxy-3-[methyl(prop-2-enyl)amino]phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 527.67 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-2-methoxy-3-[methyl(prop-2-enyl)amino]phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 25171217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).