N-(4-butoxyphenyl)-4-[(3S)-3-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]piperidin-1-yl]piperidine-1-carboxamide

C32H46N6O3 — CID 23626886

About N-(4-butoxyphenyl)-4-[(3S)-3-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]piperidin-1-yl]piperidine-1-carboxamide

N-(4-butoxyphenyl)-4-[(3S)-3-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]piperidin-1-yl]piperidine-1-carboxamide (PubChem CID 23626886) has the molecular formula C32H46N6O3 and a molecular weight of 562.76 g/mol. Its IUPAC name is N-(4-butoxyphenyl)-4-[(3S)-3-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]piperidin-1-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-(4-butoxyphenyl)-4-[(3S)-3-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]piperidin-1-yl]piperidine-1-carboxamide
• PubChem CID: 23626886
• Molecular Formula: C32H46N6O3
• Molecular Weight: 562.76 g/mol
• Exact Mass: 562.36
• IUPAC Name: N-(4-butoxyphenyl)-4-[(3S)-3-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]piperidin-1-yl]piperidine-1-carboxamide
• SMILES: CCCCOc1ccc(NC(=O)N2CCC(N3CCC[C@H](C(=O)N4CCN(c5cccc(C)n5)CC4)C3)CC2)cc1
• InChI: InChI=1S/C32H46N6O3/c1-3-4-23-41-29-12-10-27(11-13-29)34-32(40)37-17-14-28(15-18-37)38-16-6-8-26(24-38)31(39)36-21-19-35(20-22-36)30-9-5-7-25(2)33-30/h5,7,9-13,26,28H,3-4,6,8,14-24H2,1-2H3,(H,34,40)/t26-/m0/s1
• InChIKey: TUGVNLPVMXMGEN-SANMLTNESA-N
• XLogP: 4.63
• TPSA: 81.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.76
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
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 N-(4-butoxyphenyl)-4-[(3S)-3-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]piperidin-1-yl]piperidine-1-carboxamide?

The IUPAC name of N-(4-butoxyphenyl)-4-[(3S)-3-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]piperidin-1-yl]piperidine-1-carboxamide (CID 23626886) is N-(4-butoxyphenyl)-4-[(3S)-3-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]piperidin-1-yl]piperidine-1-carboxamide.

What is the SMILES notation for N-(4-butoxyphenyl)-4-[(3S)-3-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]piperidin-1-yl]piperidine-1-carboxamide?

The canonical SMILES for N-(4-butoxyphenyl)-4-[(3S)-3-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]piperidin-1-yl]piperidine-1-carboxamide is CCCCOc1ccc(NC(=O)N2CCC(N3CCC[C@H](C(=O)N4CCN(c5cccc(C)n5)CC4)C3)CC2)cc1.

What is the InChIKey of N-(4-butoxyphenyl)-4-[(3S)-3-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]piperidin-1-yl]piperidine-1-carboxamide?

The InChIKey is TUGVNLPVMXMGEN-SANMLTNESA-N. The full InChI is InChI=1S/C32H46N6O3/c1-3-4-23-41-29-12-10-27(11-13-29)34-32(40)37-17-14-28(15-18-37)38-16-6-8-26(24-38)31(39)36-21-19-35(20-22-36)30-9-5-7-25(2)33-30/h5,7,9-13,26,28H,3-4,6,8,14-24H2,1-2H3,(H,34,40)/t26-/m0/s1.

What are the key properties of N-(4-butoxyphenyl)-4-[(3S)-3-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]piperidin-1-yl]piperidine-1-carboxamide?

N-(4-butoxyphenyl)-4-[(3S)-3-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]piperidin-1-yl]piperidine-1-carboxamide has a molecular weight of 562.76 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-butoxyphenyl)-4-[(3S)-3-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]piperidin-1-yl]piperidine-1-carboxamide is sourced from PubChem (CID 23626886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).