N-[[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]formamide;5-methyl-1,2-dihydronaphthalene;2-methylpropan-2-amine

C35H45N5O2 — CID 143864372

About N-[[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]formamide;5-methyl-1,2-dihydronaphthalene;2-methylpropan-2-amine

N-[[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]formamide;5-methyl-1,2-dihydronaphthalene;2-methylpropan-2-amine (PubChem CID 143864372) has the molecular formula C35H45N5O2 and a molecular weight of 567.78 g/mol. Its IUPAC name is N-[[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]formamide;5-methyl-1,2-dihydronaphthalene;2-methylpropan-2-amine.

Molecular Properties

• Compound Name: N-[[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]formamide;5-methyl-1,2-dihydronaphthalene;2-methylpropan-2-amine
• PubChem CID: 143864372
• Molecular Formula: C35H45N5O2
• Molecular Weight: 567.78 g/mol
• Exact Mass: 567.36
• IUPAC Name: N-[[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]formamide;5-methyl-1,2-dihydronaphthalene;2-methylpropan-2-amine
• SMILES: CC(C)(C)N.COc1ccc(Cn2c(CCc3ccccc3)nnc2CNC=O)cc1.Cc1cccc2c1C=CCC2
• InChI: InChI=1S/C20H22N4O2.C11H12.C4H11N/c1-26-18-10-7-17(8-11-18)14-24-19(22-23-20(24)13-21-15-25)12-9-16-5-3-2-4-6-16;1-9-5-4-7-10-6-2-3-8-11(9)10;1-4(2,3)5/h2-8,10-11,15H,9,12-14H2,1H3,(H,21,25);3-5,7-8H,2,6H2,1H3;5H2,1-3H3
• InChIKey: RISMCVDHIIWNPN-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 95.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.78
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]formamide;5-methyl-1,2-dihydronaphthalene;2-methylpropan-2-amine?

The IUPAC name of N-[[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]formamide;5-methyl-1,2-dihydronaphthalene;2-methylpropan-2-amine (CID 143864372) is N-[[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]formamide;5-methyl-1,2-dihydronaphthalene;2-methylpropan-2-amine.

What is the SMILES notation for N-[[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]formamide;5-methyl-1,2-dihydronaphthalene;2-methylpropan-2-amine?

The canonical SMILES for N-[[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]formamide;5-methyl-1,2-dihydronaphthalene;2-methylpropan-2-amine is CC(C)(C)N.COc1ccc(Cn2c(CCc3ccccc3)nnc2CNC=O)cc1.Cc1cccc2c1C=CCC2.

What is the InChIKey of N-[[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]formamide;5-methyl-1,2-dihydronaphthalene;2-methylpropan-2-amine?

The InChIKey is RISMCVDHIIWNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2.C11H12.C4H11N/c1-26-18-10-7-17(8-11-18)14-24-19(22-23-20(24)13-21-15-25)12-9-16-5-3-2-4-6-16;1-9-5-4-7-10-6-2-3-8-11(9)10;1-4(2,3)5/h2-8,10-11,15H,9,12-14H2,1H3,(H,21,25);3-5,7-8H,2,6H2,1H3;5H2,1-3H3.

What are the key properties of N-[[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]formamide;5-methyl-1,2-dihydronaphthalene;2-methylpropan-2-amine?

N-[[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]formamide;5-methyl-1,2-dihydronaphthalene;2-methylpropan-2-amine has a molecular weight of 567.78 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]formamide;5-methyl-1,2-dihydronaphthalene;2-methylpropan-2-amine is sourced from PubChem (CID 143864372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).