N-[2-[2-[[2-(4-chlorophenyl)phenyl]methoxy]propan-2-ylamino]ethyl]-3-hydroxy-5-(pyridin-2-ylmethoxy)naphthalene-2-carboxamide

C35H34ClN3O4 — CID 67797824

About N-[2-[2-[[2-(4-chlorophenyl)phenyl]methoxy]propan-2-ylamino]ethyl]-3-hydroxy-5-(pyridin-2-ylmethoxy)naphthalene-2-carboxamide

N-[2-[2-[[2-(4-chlorophenyl)phenyl]methoxy]propan-2-ylamino]ethyl]-3-hydroxy-5-(pyridin-2-ylmethoxy)naphthalene-2-carboxamide (PubChem CID 67797824) has the molecular formula C35H34ClN3O4 and a molecular weight of 596.13 g/mol. Its IUPAC name is N-[2-[2-[[2-(4-chlorophenyl)phenyl]methoxy]propan-2-ylamino]ethyl]-3-hydroxy-5-(pyridin-2-ylmethoxy)naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[[2-(4-chlorophenyl)phenyl]methoxy]propan-2-ylamino]ethyl]-3-hydroxy-5-(pyridin-2-ylmethoxy)naphthalene-2-carboxamide
• PubChem CID: 67797824
• Molecular Formula: C35H34ClN3O4
• Molecular Weight: 596.13 g/mol
• Exact Mass: 595.22
• IUPAC Name: N-[2-[2-[[2-(4-chlorophenyl)phenyl]methoxy]propan-2-ylamino]ethyl]-3-hydroxy-5-(pyridin-2-ylmethoxy)naphthalene-2-carboxamide
• SMILES: CC(C)(NCCNC(=O)c1cc2cccc(OCc3ccccn3)c2cc1O)OCc1ccccc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C35H34ClN3O4/c1-35(2,43-22-26-8-3-4-11-29(26)24-13-15-27(36)16-14-24)39-19-18-38-34(41)31-20-25-9-7-12-33(30(25)21-32(31)40)42-23-28-10-5-6-17-37-28/h3-17,20-21,39-40H,18-19,22-23H2,1-2H3,(H,38,41)
• InChIKey: DDMMKUUBQKYNQL-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 92.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.13
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[2-(4-chlorophenyl)phenyl]methoxy]propan-2-ylamino]ethyl]-3-hydroxy-5-(pyridin-2-ylmethoxy)naphthalene-2-carboxamide?

The IUPAC name of N-[2-[2-[[2-(4-chlorophenyl)phenyl]methoxy]propan-2-ylamino]ethyl]-3-hydroxy-5-(pyridin-2-ylmethoxy)naphthalene-2-carboxamide (CID 67797824) is N-[2-[2-[[2-(4-chlorophenyl)phenyl]methoxy]propan-2-ylamino]ethyl]-3-hydroxy-5-(pyridin-2-ylmethoxy)naphthalene-2-carboxamide.

What is the SMILES notation for N-[2-[2-[[2-(4-chlorophenyl)phenyl]methoxy]propan-2-ylamino]ethyl]-3-hydroxy-5-(pyridin-2-ylmethoxy)naphthalene-2-carboxamide?

The canonical SMILES for N-[2-[2-[[2-(4-chlorophenyl)phenyl]methoxy]propan-2-ylamino]ethyl]-3-hydroxy-5-(pyridin-2-ylmethoxy)naphthalene-2-carboxamide is CC(C)(NCCNC(=O)c1cc2cccc(OCc3ccccn3)c2cc1O)OCc1ccccc1-c1ccc(Cl)cc1.

What is the InChIKey of N-[2-[2-[[2-(4-chlorophenyl)phenyl]methoxy]propan-2-ylamino]ethyl]-3-hydroxy-5-(pyridin-2-ylmethoxy)naphthalene-2-carboxamide?

The InChIKey is DDMMKUUBQKYNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClN3O4/c1-35(2,43-22-26-8-3-4-11-29(26)24-13-15-27(36)16-14-24)39-19-18-38-34(41)31-20-25-9-7-12-33(30(25)21-32(31)40)42-23-28-10-5-6-17-37-28/h3-17,20-21,39-40H,18-19,22-23H2,1-2H3,(H,38,41).

What are the key properties of N-[2-[2-[[2-(4-chlorophenyl)phenyl]methoxy]propan-2-ylamino]ethyl]-3-hydroxy-5-(pyridin-2-ylmethoxy)naphthalene-2-carboxamide?

N-[2-[2-[[2-(4-chlorophenyl)phenyl]methoxy]propan-2-ylamino]ethyl]-3-hydroxy-5-(pyridin-2-ylmethoxy)naphthalene-2-carboxamide has a molecular weight of 596.13 g/mol, XLogP of 7.11, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[2-(4-chlorophenyl)phenyl]methoxy]propan-2-ylamino]ethyl]-3-hydroxy-5-(pyridin-2-ylmethoxy)naphthalene-2-carboxamide is sourced from PubChem (CID 67797824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).