2-[[4-(4-aminobutyl)-2-(4-benzylpiperidin-1-yl)pyrimidine-5-carbonyl]-(2-phenoxyethyl)amino]acetic acid

C31H39N5O4 — CID 155989137

About 2-[[4-(4-aminobutyl)-2-(4-benzylpiperidin-1-yl)pyrimidine-5-carbonyl]-(2-phenoxyethyl)amino]acetic acid

2-[[4-(4-aminobutyl)-2-(4-benzylpiperidin-1-yl)pyrimidine-5-carbonyl]-(2-phenoxyethyl)amino]acetic acid (PubChem CID 155989137) has the molecular formula C31H39N5O4 and a molecular weight of 545.68 g/mol. Its IUPAC name is 2-[[4-(4-aminobutyl)-2-(4-benzylpiperidin-1-yl)pyrimidine-5-carbonyl]-(2-phenoxyethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-(4-aminobutyl)-2-(4-benzylpiperidin-1-yl)pyrimidine-5-carbonyl]-(2-phenoxyethyl)amino]acetic acid
• PubChem CID: 155989137
• Molecular Formula: C31H39N5O4
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.30
• IUPAC Name: 2-[[4-(4-aminobutyl)-2-(4-benzylpiperidin-1-yl)pyrimidine-5-carbonyl]-(2-phenoxyethyl)amino]acetic acid
• SMILES: NCCCCc1nc(N2CCC(Cc3ccccc3)CC2)ncc1C(=O)N(CCOc1ccccc1)CC(=O)O
• InChI: InChI=1S/C31H39N5O4/c32-16-8-7-13-28-27(30(39)36(23-29(37)38)19-20-40-26-11-5-2-6-12-26)22-33-31(34-28)35-17-14-25(15-18-35)21-24-9-3-1-4-10-24/h1-6,9-12,22,25H,7-8,13-21,23,32H2,(H,37,38)
• InChIKey: ACASOHMKUMZZAR-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-aminobutyl)-2-(4-benzylpiperidin-1-yl)pyrimidine-5-carbonyl]-(2-phenoxyethyl)amino]acetic acid?

The IUPAC name of 2-[[4-(4-aminobutyl)-2-(4-benzylpiperidin-1-yl)pyrimidine-5-carbonyl]-(2-phenoxyethyl)amino]acetic acid (CID 155989137) is 2-[[4-(4-aminobutyl)-2-(4-benzylpiperidin-1-yl)pyrimidine-5-carbonyl]-(2-phenoxyethyl)amino]acetic acid.

What is the SMILES notation for 2-[[4-(4-aminobutyl)-2-(4-benzylpiperidin-1-yl)pyrimidine-5-carbonyl]-(2-phenoxyethyl)amino]acetic acid?

The canonical SMILES for 2-[[4-(4-aminobutyl)-2-(4-benzylpiperidin-1-yl)pyrimidine-5-carbonyl]-(2-phenoxyethyl)amino]acetic acid is NCCCCc1nc(N2CCC(Cc3ccccc3)CC2)ncc1C(=O)N(CCOc1ccccc1)CC(=O)O.

What is the InChIKey of 2-[[4-(4-aminobutyl)-2-(4-benzylpiperidin-1-yl)pyrimidine-5-carbonyl]-(2-phenoxyethyl)amino]acetic acid?

The InChIKey is ACASOHMKUMZZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O4/c32-16-8-7-13-28-27(30(39)36(23-29(37)38)19-20-40-26-11-5-2-6-12-26)22-33-31(34-28)35-17-14-25(15-18-35)21-24-9-3-1-4-10-24/h1-6,9-12,22,25H,7-8,13-21,23,32H2,(H,37,38).

What are the key properties of 2-[[4-(4-aminobutyl)-2-(4-benzylpiperidin-1-yl)pyrimidine-5-carbonyl]-(2-phenoxyethyl)amino]acetic acid?

2-[[4-(4-aminobutyl)-2-(4-benzylpiperidin-1-yl)pyrimidine-5-carbonyl]-(2-phenoxyethyl)amino]acetic acid has a molecular weight of 545.68 g/mol, XLogP of 3.82, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-aminobutyl)-2-(4-benzylpiperidin-1-yl)pyrimidine-5-carbonyl]-(2-phenoxyethyl)amino]acetic acid is sourced from PubChem (CID 155989137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).