[2-[1-[2-[6-[4-[4-hydroxybutyl(methyl)carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid

C39H53N5O5 — CID 66793745

About [2-[1-[2-[6-[4-[4-hydroxybutyl(methyl)carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid

[2-[1-[2-[6-[4-[4-hydroxybutyl(methyl)carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid (PubChem CID 66793745) has the molecular formula C39H53N5O5 and a molecular weight of 671.88 g/mol. Its IUPAC name is [2-[1-[2-[6-[4-[4-hydroxybutyl(methyl)carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid.

Molecular Properties

• Compound Name: [2-[1-[2-[6-[4-[4-hydroxybutyl(methyl)carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid
• PubChem CID: 66793745
• Molecular Formula: C39H53N5O5
• Molecular Weight: 671.88 g/mol
• Exact Mass: 671.40
• IUPAC Name: [2-[1-[2-[6-[4-[4-hydroxybutyl(methyl)carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid
• SMILES: CN(CCN1CCC(c2cccc(-c3ccccc3)c2NC(=O)O)CC1)C(=O)CCCCCNc1ccc(C(=O)N(C)CCCCO)cc1
• InChI: InChI=1S/C39H53N5O5/c1-42(36(46)16-7-4-8-23-40-33-19-17-32(18-20-33)38(47)43(2)24-9-10-29-45)27-28-44-25-21-31(22-26-44)35-15-11-14-34(37(35)41-39(48)49)30-12-5-3-6-13-30/h3,5-6,11-15,17-20,31,40-41,45H,4,7-10,16,21-29H2,1-2H3,(H,48,49)
• InChIKey: HCVHYPCPUKFFDZ-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 125.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.88
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-[6-[4-[4-hydroxybutyl(methyl)carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid?

The IUPAC name of [2-[1-[2-[6-[4-[4-hydroxybutyl(methyl)carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid (CID 66793745) is [2-[1-[2-[6-[4-[4-hydroxybutyl(methyl)carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid.

What is the SMILES notation for [2-[1-[2-[6-[4-[4-hydroxybutyl(methyl)carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid?

The canonical SMILES for [2-[1-[2-[6-[4-[4-hydroxybutyl(methyl)carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid is CN(CCN1CCC(c2cccc(-c3ccccc3)c2NC(=O)O)CC1)C(=O)CCCCCNc1ccc(C(=O)N(C)CCCCO)cc1.

What is the InChIKey of [2-[1-[2-[6-[4-[4-hydroxybutyl(methyl)carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid?

The InChIKey is HCVHYPCPUKFFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N5O5/c1-42(36(46)16-7-4-8-23-40-33-19-17-32(18-20-33)38(47)43(2)24-9-10-29-45)27-28-44-25-21-31(22-26-44)35-15-11-14-34(37(35)41-39(48)49)30-12-5-3-6-13-30/h3,5-6,11-15,17-20,31,40-41,45H,4,7-10,16,21-29H2,1-2H3,(H,48,49).

What are the key properties of [2-[1-[2-[6-[4-[4-hydroxybutyl(methyl)carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid?

[2-[1-[2-[6-[4-[4-hydroxybutyl(methyl)carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid has a molecular weight of 671.88 g/mol, XLogP of 6.60, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[2-[6-[4-[4-hydroxybutyl(methyl)carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid is sourced from PubChem (CID 66793745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).