ethane;N-[(3-methoxycyclohepta-2,4,6-trien-1-yl)methyl]acetamide

C13H21NO2 — CID 143705576

IUPACethane;N-[(3-methoxycyclohepta-2,4,6-trien-1-yl)methyl]acetamide
SMILESCC.COC1=CC(CNC(C)=O)C=CC=C1
InChIInChI=1S/C11H15NO2.C2H6/c1-9(13)12-8-10-5-3-4-6-11(7-10)14-2;1-2/h3-7,10H,8H2,1-2H3,(H,12,13);1-2H3
InChIKeyOIMSTXAPBXQLRO-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.42
Rot. Bonds3

About ethane;N-[(3-methoxycyclohepta-2,4,6-trien-1-yl)methyl]acetamide

ethane;N-[(3-methoxycyclohepta-2,4,6-trien-1-yl)methyl]acetamide (PubChem CID 143705576) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is ethane;N-[(3-methoxycyclohepta-2,4,6-trien-1-yl)methyl]acetamide.

Molecular Properties

Compound Nameethane;N-[(3-methoxycyclohepta-2,4,6-trien-1-yl)methyl]acetamide
PubChem CID143705576
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameethane;N-[(3-methoxycyclohepta-2,4,6-trien-1-yl)methyl]acetamide
SMILESCC.COC1=CC(CNC(C)=O)C=CC=C1
InChIInChI=1S/C11H15NO2.C2H6/c1-9(13)12-8-10-5-3-4-6-11(7-10)14-2;1-2/h3-7,10H,8H2,1-2H3,(H,12,13);1-2H3
InChIKeyOIMSTXAPBXQLRO-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]acetamide
CID 14811298
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-[(2E,4Z)-3-methoxy-4-methylhepta-2,4-dienyl]acetamide
CID 88971136
N-(4-methoxycyclohexa-2,4-dien-1-yl)acetamide
CID 89073504
N-[(6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]acetamide
CID 89313756
6-methoxy-1,3-dimethyl-3,8-dihydro-2H-azonin-9-one
CID 91512361
N-(3-ethylidene-6-methoxy-4-methylhepta-4,6-dienyl)acetamide
CID 123670587
cyclohepta-1,4,6-trien-1-yl N-(2-methylpropyl)carbamate
CID 123784658
N-(6,7-dimethoxynona-4,6,8-trienyl)formamide
CID 123880567
N-(3-methoxy-6-methylcyclohexa-2,4-dien-1-yl)acetamide
CID 130184339
N-[(2Z,3Z)-5-methoxy-2-(1-methoxyethylidene)hexa-3,5-dienyl]-2-oxoacetamide
CID 135244700

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(3-methoxycyclohepta-2,4,6-trien-1-yl)methyl]acetamide?
The IUPAC name of ethane;N-[(3-methoxycyclohepta-2,4,6-trien-1-yl)methyl]acetamide (CID 143705576) is ethane;N-[(3-methoxycyclohepta-2,4,6-trien-1-yl)methyl]acetamide.
What is the SMILES notation for ethane;N-[(3-methoxycyclohepta-2,4,6-trien-1-yl)methyl]acetamide?
The canonical SMILES for ethane;N-[(3-methoxycyclohepta-2,4,6-trien-1-yl)methyl]acetamide is CC.COC1=CC(CNC(C)=O)C=CC=C1.
What is the InChIKey of ethane;N-[(3-methoxycyclohepta-2,4,6-trien-1-yl)methyl]acetamide?
The InChIKey is OIMSTXAPBXQLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2.C2H6/c1-9(13)12-8-10-5-3-4-6-11(7-10)14-2;1-2/h3-7,10H,8H2,1-2H3,(H,12,13);1-2H3.
What are the key properties of ethane;N-[(3-methoxycyclohepta-2,4,6-trien-1-yl)methyl]acetamide?
ethane;N-[(3-methoxycyclohepta-2,4,6-trien-1-yl)methyl]acetamide has a molecular weight of 223.32 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(3-methoxycyclohepta-2,4,6-trien-1-yl)methyl]acetamide is sourced from PubChem (CID 143705576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).