N-[3-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]propyl]acetamide

C37H49N3O5 — CID 21253753

About N-[3-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]propyl]acetamide

N-[3-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]propyl]acetamide (PubChem CID 21253753) has the molecular formula C37H49N3O5 and a molecular weight of 615.82 g/mol. Its IUPAC name is N-[3-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]propyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]propyl]acetamide
• PubChem CID: 21253753
• Molecular Formula: C37H49N3O5
• Molecular Weight: 615.82 g/mol
• Exact Mass: 615.37
• IUPAC Name: N-[3-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]propyl]acetamide
• SMILES: COc1ccccc1COCCCOc1ccc(C2CCNCC2OCc2ccc3c(c2)N(CCCNC(C)=O)CCC3)cc1
• InChI: InChI=1S/C37H49N3O5/c1-28(41)39-18-6-21-40-20-5-9-31-12-11-29(24-35(31)40)26-45-37-25-38-19-17-34(37)30-13-15-33(16-14-30)44-23-7-22-43-27-32-8-3-4-10-36(32)42-2/h3-4,8,10-16,24,34,37-38H,5-7,9,17-23,25-27H2,1-2H3,(H,39,41)
• InChIKey: JUIUDNHSQIDXDC-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 81.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.82
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]propyl]acetamide?

The IUPAC name of N-[3-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]propyl]acetamide (CID 21253753) is N-[3-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]propyl]acetamide.

What is the SMILES notation for N-[3-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]propyl]acetamide?

The canonical SMILES for N-[3-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]propyl]acetamide is COc1ccccc1COCCCOc1ccc(C2CCNCC2OCc2ccc3c(c2)N(CCCNC(C)=O)CCC3)cc1.

What is the InChIKey of N-[3-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]propyl]acetamide?

The InChIKey is JUIUDNHSQIDXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N3O5/c1-28(41)39-18-6-21-40-20-5-9-31-12-11-29(24-35(31)40)26-45-37-25-38-19-17-34(37)30-13-15-33(16-14-30)44-23-7-22-43-27-32-8-3-4-10-36(32)42-2/h3-4,8,10-16,24,34,37-38H,5-7,9,17-23,25-27H2,1-2H3,(H,39,41).

What are the key properties of N-[3-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]propyl]acetamide?

N-[3-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]propyl]acetamide has a molecular weight of 615.82 g/mol, XLogP of 5.62, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]propyl]acetamide is sourced from PubChem (CID 21253753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).