N-[[2-[2-(benzamidomethyl)-4-hexyl-4-methoxycyclohexa-1,5-diene-1-carbonyl]-5-hexyl-5-methoxycyclohexa-1,3-dien-1-yl]methyl]benzamide

C43H56N2O5 — CID 67743028

About N-[[2-[2-(benzamidomethyl)-4-hexyl-4-methoxycyclohexa-1,5-diene-1-carbonyl]-5-hexyl-5-methoxycyclohexa-1,3-dien-1-yl]methyl]benzamide

N-[[2-[2-(benzamidomethyl)-4-hexyl-4-methoxycyclohexa-1,5-diene-1-carbonyl]-5-hexyl-5-methoxycyclohexa-1,3-dien-1-yl]methyl]benzamide (PubChem CID 67743028) has the molecular formula C43H56N2O5 and a molecular weight of 680.93 g/mol. Its IUPAC name is N-[[2-[2-(benzamidomethyl)-4-hexyl-4-methoxycyclohexa-1,5-diene-1-carbonyl]-5-hexyl-5-methoxycyclohexa-1,3-dien-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[2-[2-(benzamidomethyl)-4-hexyl-4-methoxycyclohexa-1,5-diene-1-carbonyl]-5-hexyl-5-methoxycyclohexa-1,3-dien-1-yl]methyl]benzamide
• PubChem CID: 67743028
• Molecular Formula: C43H56N2O5
• Molecular Weight: 680.93 g/mol
• Exact Mass: 680.42
• IUPAC Name: N-[[2-[2-(benzamidomethyl)-4-hexyl-4-methoxycyclohexa-1,5-diene-1-carbonyl]-5-hexyl-5-methoxycyclohexa-1,3-dien-1-yl]methyl]benzamide
• SMILES: CCCCCCC1(OC)C=CC(C(=O)C2=C(CNC(=O)c3ccccc3)CC(CCCCCC)(OC)C=C2)=C(CNC(=O)c2ccccc2)C1
• InChI: InChI=1S/C43H56N2O5/c1-5-7-9-17-25-42(49-3)27-23-37(35(29-42)31-44-40(47)33-19-13-11-14-20-33)39(46)38-24-28-43(50-4,26-18-10-8-6-2)30-36(38)32-45-41(48)34-21-15-12-16-22-34/h11-16,19-24,27-28H,5-10,17-18,25-26,29-32H2,1-4H3,(H,44,47)(H,45,48)
• InChIKey: UBGJXIAPTOHKKY-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.93
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-(benzamidomethyl)-4-hexyl-4-methoxycyclohexa-1,5-diene-1-carbonyl]-5-hexyl-5-methoxycyclohexa-1,3-dien-1-yl]methyl]benzamide?

The IUPAC name of N-[[2-[2-(benzamidomethyl)-4-hexyl-4-methoxycyclohexa-1,5-diene-1-carbonyl]-5-hexyl-5-methoxycyclohexa-1,3-dien-1-yl]methyl]benzamide (CID 67743028) is N-[[2-[2-(benzamidomethyl)-4-hexyl-4-methoxycyclohexa-1,5-diene-1-carbonyl]-5-hexyl-5-methoxycyclohexa-1,3-dien-1-yl]methyl]benzamide.

What is the SMILES notation for N-[[2-[2-(benzamidomethyl)-4-hexyl-4-methoxycyclohexa-1,5-diene-1-carbonyl]-5-hexyl-5-methoxycyclohexa-1,3-dien-1-yl]methyl]benzamide?

The canonical SMILES for N-[[2-[2-(benzamidomethyl)-4-hexyl-4-methoxycyclohexa-1,5-diene-1-carbonyl]-5-hexyl-5-methoxycyclohexa-1,3-dien-1-yl]methyl]benzamide is CCCCCCC1(OC)C=CC(C(=O)C2=C(CNC(=O)c3ccccc3)CC(CCCCCC)(OC)C=C2)=C(CNC(=O)c2ccccc2)C1.

What is the InChIKey of N-[[2-[2-(benzamidomethyl)-4-hexyl-4-methoxycyclohexa-1,5-diene-1-carbonyl]-5-hexyl-5-methoxycyclohexa-1,3-dien-1-yl]methyl]benzamide?

The InChIKey is UBGJXIAPTOHKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56N2O5/c1-5-7-9-17-25-42(49-3)27-23-37(35(29-42)31-44-40(47)33-19-13-11-14-20-33)39(46)38-24-28-43(50-4,26-18-10-8-6-2)30-36(38)32-45-41(48)34-21-15-12-16-22-34/h11-16,19-24,27-28H,5-10,17-18,25-26,29-32H2,1-4H3,(H,44,47)(H,45,48).

What are the key properties of N-[[2-[2-(benzamidomethyl)-4-hexyl-4-methoxycyclohexa-1,5-diene-1-carbonyl]-5-hexyl-5-methoxycyclohexa-1,3-dien-1-yl]methyl]benzamide?

N-[[2-[2-(benzamidomethyl)-4-hexyl-4-methoxycyclohexa-1,5-diene-1-carbonyl]-5-hexyl-5-methoxycyclohexa-1,3-dien-1-yl]methyl]benzamide has a molecular weight of 680.93 g/mol, XLogP of 8.64, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[2-(benzamidomethyl)-4-hexyl-4-methoxycyclohexa-1,5-diene-1-carbonyl]-5-hexyl-5-methoxycyclohexa-1,3-dien-1-yl]methyl]benzamide is sourced from PubChem (CID 67743028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).