N-benzyl-2-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]acetamide

C34H43N3O5 — CID 11951995

IUPACN-benzyl-2-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]acetamide
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CN[C@H](CC(=O)NCc4ccccc4)C[C@@H]3c3ccc(OC)cc3)cc21
InChIInChI=1S/C34H43N3O5/c1-39-17-6-15-37-16-18-41-32-14-9-26(19-31(32)37)24-42-33-23-35-28(20-30(33)27-10-12-29(40-2)13-11-27)21-34(38)36-22-25-7-4-3-5-8-25/h3-5,7-14,19,28,30,33,35H,6,15-18,20-24H2,1-2H3,(H,36,38)/t28-,30+,33-/m0/s1
InChIKeyYAOWPZCKCBPYKB-HCJVQNJKSA-N
MW573.73 g/mol
LogP4.67
Rot. Bonds13

About N-benzyl-2-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]acetamide

N-benzyl-2-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]acetamide (PubChem CID 11951995) has the molecular formula C34H43N3O5 and a molecular weight of 573.73 g/mol. Its IUPAC name is N-benzyl-2-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]acetamide
PubChem CID11951995
Molecular FormulaC34H43N3O5
Molecular Weight573.73 g/mol
Exact Mass573.32
IUPAC NameN-benzyl-2-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]acetamide
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CN[C@H](CC(=O)NCc4ccccc4)C[C@@H]3c3ccc(OC)cc3)cc21
InChIInChI=1S/C34H43N3O5/c1-39-17-6-15-37-16-18-41-32-14-9-26(19-31(32)37)24-42-33-23-35-28(20-30(33)27-10-12-29(40-2)13-11-27)21-34(38)36-22-25-7-4-3-5-8-25/h3-5,7-14,19,28,30,33,35H,6,15-18,20-24H2,1-2H3,(H,36,38)/t28-,30+,33-/m0/s1
InChIKeyYAOWPZCKCBPYKB-HCJVQNJKSA-N
XLogP4.67
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.73
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-benzyl-2-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]acetamide?
The IUPAC name of N-benzyl-2-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]acetamide (CID 11951995) is N-benzyl-2-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]acetamide?
The canonical SMILES for N-benzyl-2-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]acetamide is COCCCN1CCOc2ccc(CO[C@H]3CN[C@H](CC(=O)NCc4ccccc4)C[C@@H]3c3ccc(OC)cc3)cc21.
What is the InChIKey of N-benzyl-2-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]acetamide?
The InChIKey is YAOWPZCKCBPYKB-HCJVQNJKSA-N. The full InChI is InChI=1S/C34H43N3O5/c1-39-17-6-15-37-16-18-41-32-14-9-26(19-31(32)37)24-42-33-23-35-28(20-30(33)27-10-12-29(40-2)13-11-27)21-34(38)36-22-25-7-4-3-5-8-25/h3-5,7-14,19,28,30,33,35H,6,15-18,20-24H2,1-2H3,(H,36,38)/t28-,30+,33-/m0/s1.
What are the key properties of N-benzyl-2-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]acetamide?
N-benzyl-2-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]acetamide has a molecular weight of 573.73 g/mol, XLogP of 4.67, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]acetamide is sourced from PubChem (CID 11951995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).