N-(2-aminoethyl)-2-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetamide

C30H44N2O3 — CID 11698672

About N-(2-aminoethyl)-2-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetamide

N-(2-aminoethyl)-2-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetamide (PubChem CID 11698672) has the molecular formula C30H44N2O3 and a molecular weight of 480.69 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-2-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetamide
• PubChem CID: 11698672
• Molecular Formula: C30H44N2O3
• Molecular Weight: 480.69 g/mol
• Exact Mass: 480.34
• IUPAC Name: N-(2-aminoethyl)-2-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetamide
• SMILES: CCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(OCC(=O)NCCN)c(C)c2)cc1C)CC
• InChI: InChI=1S/C30H44N2O3/c1-7-29(34,8-2)16-15-24-11-12-25(19-22(24)5)30(9-3,10-4)26-13-14-27(23(6)20-26)35-21-28(33)32-18-17-31/h11-16,19-20,34H,7-10,17-18,21,31H2,1-6H3,(H,32,33)/b16-15+
• InChIKey: FMJJEBTULLZKNF-FOCLMDBBSA-N
• XLogP: 5.43
• TPSA: 84.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.69
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetamide?

The IUPAC name of N-(2-aminoethyl)-2-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetamide (CID 11698672) is N-(2-aminoethyl)-2-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetamide.

What is the SMILES notation for N-(2-aminoethyl)-2-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetamide?

The canonical SMILES for N-(2-aminoethyl)-2-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetamide is CCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(OCC(=O)NCCN)c(C)c2)cc1C)CC.

What is the InChIKey of N-(2-aminoethyl)-2-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetamide?

The InChIKey is FMJJEBTULLZKNF-FOCLMDBBSA-N. The full InChI is InChI=1S/C30H44N2O3/c1-7-29(34,8-2)16-15-24-11-12-25(19-22(24)5)30(9-3,10-4)26-13-14-27(23(6)20-26)35-21-28(33)32-18-17-31/h11-16,19-20,34H,7-10,17-18,21,31H2,1-6H3,(H,32,33)/b16-15+.

What are the key properties of N-(2-aminoethyl)-2-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetamide?

N-(2-aminoethyl)-2-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetamide has a molecular weight of 480.69 g/mol, XLogP of 5.43, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-2-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetamide is sourced from PubChem (CID 11698672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).