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

C18H30N2O6 — CID 4064309

IUPAC2-(3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide
SMILESCC1(C)COC(=O)CCC=CCC(CC(=O)NCCOCCO)C(=O)N1
InChIInChI=1S/C18H30N2O6/c1-18(2)13-26-16(23)7-5-3-4-6-14(17(24)20-18)12-15(22)19-8-10-25-11-9-21/h3-4,14,21H,5-13H2,1-2H3,(H,19,22)(H,20,24)
InChIKeyPOWHHWDXFKMKLB-UHFFFAOYSA-N
MW370.45 g/mol
LogP0.30
Rot. Bonds7

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

2-(3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide (PubChem CID 4064309) has the molecular formula C18H30N2O6 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-(3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-(3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide
PubChem CID4064309
Molecular FormulaC18H30N2O6
Molecular Weight370.45 g/mol
Exact Mass370.21
IUPAC Name2-(3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide
SMILESCC1(C)COC(=O)CCC=CCC(CC(=O)NCCOCCO)C(=O)N1
InChIInChI=1S/C18H30N2O6/c1-18(2)13-26-16(23)7-5-3-4-6-14(17(24)20-18)12-15(22)19-8-10-25-11-9-21/h3-4,14,21H,5-13H2,1-2H3,(H,19,22)(H,20,24)
InChIKeyPOWHHWDXFKMKLB-UHFFFAOYSA-N
XLogP0.30
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(6R,11R)-11-benzyl-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 6608239
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-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 6608435
N-[2-(2-hydroxyethoxy)ethyl]-2-[3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 4066622
6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3,3-dimethyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
CID 4066114
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-(12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 4115749
2-[(6R)-3,3-dimethyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide
CID 6609506
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
2-[(3S,6R,12R)-12-benzyl-3-(cyclohexylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 6605400
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
2-[11-benzyl-5,12-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 4093350

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide?
The IUPAC name of 2-(3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide (CID 4064309) is 2-(3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide.
What is the SMILES notation for 2-(3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide?
The canonical SMILES for 2-(3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide is CC1(C)COC(=O)CCC=CCC(CC(=O)NCCOCCO)C(=O)N1.
What is the InChIKey of 2-(3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide?
The InChIKey is POWHHWDXFKMKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O6/c1-18(2)13-26-16(23)7-5-3-4-6-14(17(24)20-18)12-15(22)19-8-10-25-11-9-21/h3-4,14,21H,5-13H2,1-2H3,(H,19,22)(H,20,24).
What are the key properties of 2-(3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide?
2-(3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide has a molecular weight of 370.45 g/mol, XLogP of 0.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide is sourced from PubChem (CID 4064309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).