N-(2-bromophenyl)-4-[2-[3,3-dimethylbutanoyl-[3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide

C29H39BrN4O3 — CID 4288149

About N-(2-bromophenyl)-4-[2-[3,3-dimethylbutanoyl-[3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide

N-(2-bromophenyl)-4-[2-[3,3-dimethylbutanoyl-[3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide (PubChem CID 4288149) has the molecular formula C29H39BrN4O3 and a molecular weight of 571.56 g/mol. Its IUPAC name is N-(2-bromophenyl)-4-[2-[3,3-dimethylbutanoyl-[3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-(2-bromophenyl)-4-[2-[3,3-dimethylbutanoyl-[3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide
• PubChem CID: 4288149
• Molecular Formula: C29H39BrN4O3
• Molecular Weight: 571.56 g/mol
• Exact Mass: 570.22
• IUPAC Name: N-(2-bromophenyl)-4-[2-[3,3-dimethylbutanoyl-[3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide
• SMILES: COc1ccccc1C=CCN(CCN1CCN(C(=O)Nc2ccccc2Br)CC1)C(=O)CC(C)(C)C
• InChI: InChI=1S/C29H39BrN4O3/c1-29(2,3)22-27(35)33(15-9-11-23-10-5-8-14-26(23)37-4)19-16-32-17-20-34(21-18-32)28(36)31-25-13-7-6-12-24(25)30/h5-14H,15-22H2,1-4H3,(H,31,36)
• InChIKey: PKUQCLMPNKMYIZ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.56
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-4-[2-[3,3-dimethylbutanoyl-[3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide?

The IUPAC name of N-(2-bromophenyl)-4-[2-[3,3-dimethylbutanoyl-[3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide (CID 4288149) is N-(2-bromophenyl)-4-[2-[3,3-dimethylbutanoyl-[3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide.

What is the SMILES notation for N-(2-bromophenyl)-4-[2-[3,3-dimethylbutanoyl-[3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide?

The canonical SMILES for N-(2-bromophenyl)-4-[2-[3,3-dimethylbutanoyl-[3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide is COc1ccccc1C=CCN(CCN1CCN(C(=O)Nc2ccccc2Br)CC1)C(=O)CC(C)(C)C.

What is the InChIKey of N-(2-bromophenyl)-4-[2-[3,3-dimethylbutanoyl-[3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide?

The InChIKey is PKUQCLMPNKMYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39BrN4O3/c1-29(2,3)22-27(35)33(15-9-11-23-10-5-8-14-26(23)37-4)19-16-32-17-20-34(21-18-32)28(36)31-25-13-7-6-12-24(25)30/h5-14H,15-22H2,1-4H3,(H,31,36).

What are the key properties of N-(2-bromophenyl)-4-[2-[3,3-dimethylbutanoyl-[3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide?

N-(2-bromophenyl)-4-[2-[3,3-dimethylbutanoyl-[3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide has a molecular weight of 571.56 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromophenyl)-4-[2-[3,3-dimethylbutanoyl-[3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 4288149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).