2-(4-amino-3-iodophenyl)-N-[5-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]pentyl]acetamide

C29H38IN5O2 — CID 15295738

About 2-(4-amino-3-iodophenyl)-N-[5-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]pentyl]acetamide

2-(4-amino-3-iodophenyl)-N-[5-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]pentyl]acetamide (PubChem CID 15295738) has the molecular formula C29H38IN5O2 and a molecular weight of 615.56 g/mol. Its IUPAC name is 2-(4-amino-3-iodophenyl)-N-[5-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]pentyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-amino-3-iodophenyl)-N-[5-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]pentyl]acetamide
• PubChem CID: 15295738
• Molecular Formula: C29H38IN5O2
• Molecular Weight: 615.56 g/mol
• Exact Mass: 615.21
• IUPAC Name: 2-(4-amino-3-iodophenyl)-N-[5-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]pentyl]acetamide
• SMILES: COc1ccc(CN(CCN(C)CCCCCNC(=O)Cc2ccc(N)c(I)c2)c2ccccn2)cc1
• InChI: InChI=1S/C29H38IN5O2/c1-34(17-7-3-5-16-33-29(36)21-24-11-14-27(31)26(30)20-24)18-19-35(28-8-4-6-15-32-28)22-23-9-12-25(37-2)13-10-23/h4,6,8-15,20H,3,5,7,16-19,21-22,31H2,1-2H3,(H,33,36)
• InChIKey: XNHDZEWWDRUXSZ-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 83.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.56
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-iodophenyl)-N-[5-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]pentyl]acetamide?

The IUPAC name of 2-(4-amino-3-iodophenyl)-N-[5-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]pentyl]acetamide (CID 15295738) is 2-(4-amino-3-iodophenyl)-N-[5-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]pentyl]acetamide.

What is the SMILES notation for 2-(4-amino-3-iodophenyl)-N-[5-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]pentyl]acetamide?

The canonical SMILES for 2-(4-amino-3-iodophenyl)-N-[5-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]pentyl]acetamide is COc1ccc(CN(CCN(C)CCCCCNC(=O)Cc2ccc(N)c(I)c2)c2ccccn2)cc1.

What is the InChIKey of 2-(4-amino-3-iodophenyl)-N-[5-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]pentyl]acetamide?

The InChIKey is XNHDZEWWDRUXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38IN5O2/c1-34(17-7-3-5-16-33-29(36)21-24-11-14-27(31)26(30)20-24)18-19-35(28-8-4-6-15-32-28)22-23-9-12-25(37-2)13-10-23/h4,6,8-15,20H,3,5,7,16-19,21-22,31H2,1-2H3,(H,33,36).

What are the key properties of 2-(4-amino-3-iodophenyl)-N-[5-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]pentyl]acetamide?

2-(4-amino-3-iodophenyl)-N-[5-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]pentyl]acetamide has a molecular weight of 615.56 g/mol, XLogP of 4.74, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-amino-3-iodophenyl)-N-[5-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]pentyl]acetamide is sourced from PubChem (CID 15295738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).