N-[4-[5-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]pentoxy]benzenecarboximidoyl]-3,4-dimethoxybenzamide

C35H45N3O7 — CID 152771650

About N-[4-[5-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]pentoxy]benzenecarboximidoyl]-3,4-dimethoxybenzamide

N-[4-[5-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]pentoxy]benzenecarboximidoyl]-3,4-dimethoxybenzamide (PubChem CID 152771650) has the molecular formula C35H45N3O7 and a molecular weight of 619.76 g/mol. Its IUPAC name is N-[4-[5-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]pentoxy]benzenecarboximidoyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[4-[5-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]pentoxy]benzenecarboximidoyl]-3,4-dimethoxybenzamide
• PubChem CID: 152771650
• Molecular Formula: C35H45N3O7
• Molecular Weight: 619.76 g/mol
• Exact Mass: 619.33
• IUPAC Name: N-[4-[5-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]pentoxy]benzenecarboximidoyl]-3,4-dimethoxybenzamide
• SMILES: [H]/N=C(\NC(=O)c1ccc(OC)c(OC)c1)c1ccc(OCCCCCOc2ccc(C(=O)N(C(C)C)C(C)C)cc2OC)cc1
• InChI: InChI=1S/C35H45N3O7/c1-23(2)38(24(3)4)35(40)27-14-18-30(32(22-27)43-7)45-20-10-8-9-19-44-28-15-11-25(12-16-28)33(36)37-34(39)26-13-17-29(41-5)31(21-26)42-6/h11-18,21-24H,8-10,19-20H2,1-7H3,(H2,36,37,39)
• InChIKey: BJVWQOUGWMMEGL-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 119.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.76
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]pentoxy]benzenecarboximidoyl]-3,4-dimethoxybenzamide?

The IUPAC name of N-[4-[5-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]pentoxy]benzenecarboximidoyl]-3,4-dimethoxybenzamide (CID 152771650) is N-[4-[5-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]pentoxy]benzenecarboximidoyl]-3,4-dimethoxybenzamide.

What is the SMILES notation for N-[4-[5-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]pentoxy]benzenecarboximidoyl]-3,4-dimethoxybenzamide?

The canonical SMILES for N-[4-[5-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]pentoxy]benzenecarboximidoyl]-3,4-dimethoxybenzamide is [H]/N=C(\NC(=O)c1ccc(OC)c(OC)c1)c1ccc(OCCCCCOc2ccc(C(=O)N(C(C)C)C(C)C)cc2OC)cc1.

What is the InChIKey of N-[4-[5-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]pentoxy]benzenecarboximidoyl]-3,4-dimethoxybenzamide?

The InChIKey is BJVWQOUGWMMEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O7/c1-23(2)38(24(3)4)35(40)27-14-18-30(32(22-27)43-7)45-20-10-8-9-19-44-28-15-11-25(12-16-28)33(36)37-34(39)26-13-17-29(41-5)31(21-26)42-6/h11-18,21-24H,8-10,19-20H2,1-7H3,(H2,36,37,39).

What are the key properties of N-[4-[5-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]pentoxy]benzenecarboximidoyl]-3,4-dimethoxybenzamide?

N-[4-[5-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]pentoxy]benzenecarboximidoyl]-3,4-dimethoxybenzamide has a molecular weight of 619.76 g/mol, XLogP of 6.35, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]pentoxy]benzenecarboximidoyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 152771650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).