N-benzyl-2-(5,14-dioxo-2-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide

C29H36N2O5 — CID 3690775

IUPACN-benzyl-2-(5,14-dioxo-2-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide
SMILESO=C1CCCCC=CCC(CC(=O)N(CCO)Cc2ccccc2)C(=O)NCC(c2ccccc2)O1
InChIInChI=1S/C29H36N2O5/c32-19-18-31(22-23-12-6-4-7-13-23)27(33)20-25-16-8-2-1-3-11-17-28(34)36-26(21-30-29(25)35)24-14-9-5-10-15-24/h2,4-10,12-15,25-26,32H,1,3,11,16-22H2,(H,30,35)
InChIKeyFYAAPKWSQSLZNE-UHFFFAOYSA-N
MW492.62 g/mol
LogP3.93
Rot. Bonds7

About N-benzyl-2-(5,14-dioxo-2-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide

N-benzyl-2-(5,14-dioxo-2-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide (PubChem CID 3690775) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is N-benzyl-2-(5,14-dioxo-2-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(5,14-dioxo-2-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide
PubChem CID3690775
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC NameN-benzyl-2-(5,14-dioxo-2-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide
SMILESO=C1CCCCC=CCC(CC(=O)N(CCO)Cc2ccccc2)C(=O)NCC(c2ccccc2)O1
InChIInChI=1S/C29H36N2O5/c32-19-18-31(22-23-12-6-4-7-13-23)27(33)20-25-16-8-2-1-3-11-17-28(34)36-26(21-30-29(25)35)24-14-9-5-10-15-24/h2,4-10,12-15,25-26,32H,1,3,11,16-22H2,(H,30,35)
InChIKeyFYAAPKWSQSLZNE-UHFFFAOYSA-N
XLogP3.93
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,6S,8E)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]acetic acid
CID 118867236
2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N,N-diethylacetamide
CID 86714967
benzyl N-[(2S,6R,11R)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
CID 6608449
N-benzyl-2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide
CID 5081476
2-(5,14-dioxo-2-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 5173956
2-[(2S,6R)-5,14-dioxo-2-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 6609598
N-benzyl-2-[(8R)-7,16-dioxo-17-oxa-6-azaspiro[4.13]octadec-10-en-8-yl]-N-(2-hydroxyethyl)acetamide
CID 6609485
N-benzyl-2-[(3S,6R)-5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
CID 6609381
N-benzyl-2-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 118882088
N-benzyl-2-[(3R,6R)-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
CID 6609377
2-[(2R,6R)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 6609175
2-[(2R,6R)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 6609190

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(5,14-dioxo-2-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide?
The IUPAC name of N-benzyl-2-(5,14-dioxo-2-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide (CID 3690775) is N-benzyl-2-(5,14-dioxo-2-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for N-benzyl-2-(5,14-dioxo-2-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for N-benzyl-2-(5,14-dioxo-2-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide is O=C1CCCCC=CCC(CC(=O)N(CCO)Cc2ccccc2)C(=O)NCC(c2ccccc2)O1.
What is the InChIKey of N-benzyl-2-(5,14-dioxo-2-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide?
The InChIKey is FYAAPKWSQSLZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O5/c32-19-18-31(22-23-12-6-4-7-13-23)27(33)20-25-16-8-2-1-3-11-17-28(34)36-26(21-30-29(25)35)24-14-9-5-10-15-24/h2,4-10,12-15,25-26,32H,1,3,11,16-22H2,(H,30,35).
What are the key properties of N-benzyl-2-(5,14-dioxo-2-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide?
N-benzyl-2-(5,14-dioxo-2-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide has a molecular weight of 492.62 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(5,14-dioxo-2-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 3690775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).