ethane;N-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methyl]acetamide

C13H21NO2 — CID 142119166

IUPACethane;N-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methyl]acetamide
SMILESCC.COC1=CC=C(CNC(C)=O)CC=C1
InChIInChI=1S/C11H15NO2.C2H6/c1-9(13)12-8-10-4-3-5-11(14-2)7-6-10;1-2/h3,5-7H,4,8H2,1-2H3,(H,12,13);1-2H3
InChIKeyINUGZGXGSFBZGF-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.57
Rot. Bonds3

About ethane;N-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methyl]acetamide

ethane;N-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methyl]acetamide (PubChem CID 142119166) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is ethane;N-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methyl]acetamide.

Molecular Properties

Compound Nameethane;N-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methyl]acetamide
PubChem CID142119166
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameethane;N-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methyl]acetamide
SMILESCC.COC1=CC=C(CNC(C)=O)CC=C1
InChIInChI=1S/C11H15NO2.C2H6/c1-9(13)12-8-10-4-3-5-11(14-2)7-6-10;1-2/h3,5-7H,4,8H2,1-2H3,(H,12,13);1-2H3
InChIKeyINUGZGXGSFBZGF-UHFFFAOYSA-N
XLogP2.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 129648035
ZINC-melatonin
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N-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]acetamide
CID 14811298
N-(3-methoxy-4-methylcyclohexa-2,4-dien-1-yl)acetamide
CID 58773924
N-(4-methoxy-3-methylcyclohexa-2,4-dien-1-yl)acetamide
CID 58773949
N-[2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl]acetamide
CID 66875775
N-[2-(4-methoxycyclohexa-2,4-dien-1-yl)ethyl]acetamide
CID 68027848
N-(cyclopropylmethyl)-4-methoxycyclohexa-2,4-diene-1-carboxamide
CID 70904221
N-[(7-methoxy-3H-isochromen-4-yl)methyl]butanamide
CID 87797894
N-[(7-methoxy-3H-isochromen-4-yl)methyl]acetamide
CID 88112016
N-[(2E,4Z)-3-methoxy-4-methylhepta-2,4-dienyl]acetamide
CID 88971136

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methyl]acetamide?
The IUPAC name of ethane;N-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methyl]acetamide (CID 142119166) is ethane;N-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methyl]acetamide.
What is the SMILES notation for ethane;N-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methyl]acetamide?
The canonical SMILES for ethane;N-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methyl]acetamide is CC.COC1=CC=C(CNC(C)=O)CC=C1.
What is the InChIKey of ethane;N-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methyl]acetamide?
The InChIKey is INUGZGXGSFBZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2.C2H6/c1-9(13)12-8-10-4-3-5-11(14-2)7-6-10;1-2/h3,5-7H,4,8H2,1-2H3,(H,12,13);1-2H3.
What are the key properties of ethane;N-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methyl]acetamide?
ethane;N-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methyl]acetamide has a molecular weight of 223.32 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methyl]acetamide is sourced from PubChem (CID 142119166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).