N-[2-(2-hydroxyethoxy)ethyl]-2-[3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide

C24H34N2O7 — CID 4066622

IUPACN-[2-(2-hydroxyethoxy)ethyl]-2-[3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
SMILESCOCC1NC(=O)C(CC(=O)NCCOCCO)CC=CCCC(=O)OC1c1ccccc1
InChIInChI=1S/C24H34N2O7/c1-31-17-20-23(18-8-4-2-5-9-18)33-22(29)11-7-3-6-10-19(24(30)26-20)16-21(28)25-12-14-32-15-13-27/h2-6,8-9,19-20,23,27H,7,10-17H2,1H3,(H,25,28)(H,26,30)
InChIKeyIHDYDKNOZAHFSK-UHFFFAOYSA-N
MW462.54 g/mol
LogP1.27
Rot. Bonds10

About N-[2-(2-hydroxyethoxy)ethyl]-2-[3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide

N-[2-(2-hydroxyethoxy)ethyl]-2-[3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide (PubChem CID 4066622) has the molecular formula C24H34N2O7 and a molecular weight of 462.54 g/mol. Its IUPAC name is N-[2-(2-hydroxyethoxy)ethyl]-2-[3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide.

Molecular Properties

Compound NameN-[2-(2-hydroxyethoxy)ethyl]-2-[3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
PubChem CID4066622
Molecular FormulaC24H34N2O7
Molecular Weight462.54 g/mol
Exact Mass462.24
IUPAC NameN-[2-(2-hydroxyethoxy)ethyl]-2-[3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
SMILESCOCC1NC(=O)C(CC(=O)NCCOCCO)CC=CCCC(=O)OC1c1ccccc1
InChIInChI=1S/C24H34N2O7/c1-31-17-20-23(18-8-4-2-5-9-18)33-22(29)11-7-3-6-10-19(24(30)26-20)16-21(28)25-12-14-32-15-13-27/h2-6,8-9,19-20,23,27H,7,10-17H2,1H3,(H,25,28)(H,26,30)
InChIKeyIHDYDKNOZAHFSK-UHFFFAOYSA-N
XLogP1.27
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,3S,6R,11R)-11-benzyl-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 6608358
2-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 6608435
N-[1-(hydroxymethyl)cyclopentyl]-2-[3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 5060279
2-[(3S,6R)-3-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 6607842
2-[(2R,3S,6S,8Z)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-ethoxyethyl)acetamide
CID 140637281
2-(3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 4064309
2-(12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 4115749
2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 6607853
6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(methoxymethyl)-2-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione
CID 4605661
2-[(3S,6R,11S)-3,11-dibenzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 6607849
2-[(2S,3S,6R,12R)-12-benzyl-3-(methoxymethyl)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6609065
2-[(3S,6R,11R)-11-benzyl-5,12-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 6607863

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxyethoxy)ethyl]-2-[3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide?
The IUPAC name of N-[2-(2-hydroxyethoxy)ethyl]-2-[3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide (CID 4066622) is N-[2-(2-hydroxyethoxy)ethyl]-2-[3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide.
What is the SMILES notation for N-[2-(2-hydroxyethoxy)ethyl]-2-[3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide?
The canonical SMILES for N-[2-(2-hydroxyethoxy)ethyl]-2-[3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide is COCC1NC(=O)C(CC(=O)NCCOCCO)CC=CCCC(=O)OC1c1ccccc1.
What is the InChIKey of N-[2-(2-hydroxyethoxy)ethyl]-2-[3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide?
The InChIKey is IHDYDKNOZAHFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O7/c1-31-17-20-23(18-8-4-2-5-9-18)33-22(29)11-7-3-6-10-19(24(30)26-20)16-21(28)25-12-14-32-15-13-27/h2-6,8-9,19-20,23,27H,7,10-17H2,1H3,(H,25,28)(H,26,30).
What are the key properties of N-[2-(2-hydroxyethoxy)ethyl]-2-[3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide?
N-[2-(2-hydroxyethoxy)ethyl]-2-[3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide has a molecular weight of 462.54 g/mol, XLogP of 1.27, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxyethoxy)ethyl]-2-[3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide is sourced from PubChem (CID 4066622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).