N-[1-(2-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-ynamide

C30H31BrN2O3 — CID 71606200

About N-[1-(2-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-ynamide

N-[1-(2-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-ynamide (PubChem CID 71606200) has the molecular formula C30H31BrN2O3 and a molecular weight of 547.49 g/mol. Its IUPAC name is N-[1-(2-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-ynamide.

Molecular Properties

• Compound Name: N-[1-(2-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-ynamide
• PubChem CID: 71606200
• Molecular Formula: C30H31BrN2O3
• Molecular Weight: 547.49 g/mol
• Exact Mass: 546.15
• IUPAC Name: N-[1-(2-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-ynamide
• SMILES: COc1ccc(CN(C(=O)C#Cc2ccc(C)cc2)C(C(=O)NC(C)(C)C)c2ccccc2Br)cc1
• InChI: InChI=1S/C30H31BrN2O3/c1-21-10-12-22(13-11-21)16-19-27(34)33(20-23-14-17-24(36-5)18-15-23)28(29(35)32-30(2,3)4)25-8-6-7-9-26(25)31/h6-15,17-18,28H,20H2,1-5H3,(H,32,35)
• InChIKey: NYZRGVXYHVXMAQ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.49
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-ynamide?

The IUPAC name of N-[1-(2-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-ynamide (CID 71606200) is N-[1-(2-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-ynamide.

What is the SMILES notation for N-[1-(2-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-ynamide?

The canonical SMILES for N-[1-(2-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-ynamide is COc1ccc(CN(C(=O)C#Cc2ccc(C)cc2)C(C(=O)NC(C)(C)C)c2ccccc2Br)cc1.

What is the InChIKey of N-[1-(2-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-ynamide?

The InChIKey is NYZRGVXYHVXMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrN2O3/c1-21-10-12-22(13-11-21)16-19-27(34)33(20-23-14-17-24(36-5)18-15-23)28(29(35)32-30(2,3)4)25-8-6-7-9-26(25)31/h6-15,17-18,28H,20H2,1-5H3,(H,32,35).

What are the key properties of N-[1-(2-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-ynamide?

N-[1-(2-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-ynamide has a molecular weight of 547.49 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-ynamide is sourced from PubChem (CID 71606200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).