N-[(Z)-but-2-enyl]-5-[2-(dimethylamino)ethoxy]-N-methylcyclohepta-1,4,6-trien-1-amine;ethane

C18H32N2O — CID 143099774

IUPACN-[(Z)-but-2-enyl]-5-[2-(dimethylamino)ethoxy]-N-methylcyclohepta-1,4,6-trien-1-amine;ethane
SMILESC/C=C\CN(C)C1=CCC=C(OCCN(C)C)C=C1.CC
InChIInChI=1S/C16H26N2O.C2H6/c1-5-6-12-18(4)15-8-7-9-16(11-10-15)19-14-13-17(2)3;1-2/h5-6,8-11H,7,12-14H2,1-4H3;1-2H3/b6-5-;
InChIKeyGBUNCGFBYMQMOT-YSMBQZINSA-N
MW292.47 g/mol
LogP3.83
Rot. Bonds7

About N-[(Z)-but-2-enyl]-5-[2-(dimethylamino)ethoxy]-N-methylcyclohepta-1,4,6-trien-1-amine;ethane

N-[(Z)-but-2-enyl]-5-[2-(dimethylamino)ethoxy]-N-methylcyclohepta-1,4,6-trien-1-amine;ethane (PubChem CID 143099774) has the molecular formula C18H32N2O and a molecular weight of 292.47 g/mol. Its IUPAC name is N-[(Z)-but-2-enyl]-5-[2-(dimethylamino)ethoxy]-N-methylcyclohepta-1,4,6-trien-1-amine;ethane.

Molecular Properties

Compound NameN-[(Z)-but-2-enyl]-5-[2-(dimethylamino)ethoxy]-N-methylcyclohepta-1,4,6-trien-1-amine;ethane
PubChem CID143099774
Molecular FormulaC18H32N2O
Molecular Weight292.47 g/mol
Exact Mass292.25
IUPAC NameN-[(Z)-but-2-enyl]-5-[2-(dimethylamino)ethoxy]-N-methylcyclohepta-1,4,6-trien-1-amine;ethane
SMILESC/C=C\CN(C)C1=CCC=C(OCCN(C)C)C=C1.CC
InChIInChI=1S/C16H26N2O.C2H6/c1-5-6-12-18(4)15-8-7-9-16(11-10-15)19-14-13-17(2)3;1-2/h5-6,8-11H,7,12-14H2,1-4H3;1-2H3/b6-5-;
InChIKeyGBUNCGFBYMQMOT-YSMBQZINSA-N
XLogP3.83
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2,3-Bis[2-(triethylazaniumyl)ethoxy]cyclohepta-1,3,6-trien-1-yl]oxyethyl-triethylazanium
CID 123423065
(2E,3E)-4-methyl-3-(2-methylpropylidene)-2-prop-2-enylidenemorpholine
CID 138531975
4,7,7-Trimethyl-2,3-dihydrocyclohepta[b][1,4]oxazine
CID 142096969
4-(5-Methoxycyclohepta-1,4,6-trien-1-yl)morpholine
CID 142919990
2-[[(3E,5Z,8Z)-1,9-dimethyl-2,7-dihydroazonin-3-yl]oxy]-N,N-diethylethanamine
CID 143750238
(2E,3E)-4-methyl-3-prop-2-enylidene-2-propylidenemorpholine
CID 144174146
(2E)-2-[(Z)-but-2-enylidene]-4-cyclohepta-2,4,6-trien-1-yl-5-ethyl-6-[(Z)-prop-1-enyl]-3H-1,4-oxazine
CID 144389096
2,3-bis(ethenyl)-4,7-dimethyl-8H-cyclohepta[b][1,4]oxazine;ethane
CID 144611377
4,8-dimethyl-3,5-dihydro-2H-cyclohepta[b][1,4]oxazine;ethane
CID 144790360
3-(7,8-dimethyl-3-methylidene-5H-cyclohepta[b][1,4]oxazin-4-yl)prop-1-en-2-amine;ethane
CID 144852133
(3E,5Z)-2-ethenoxy-N-ethyl-N,4-dimethylhepta-1,3,5-trien-3-amine
CID 146509571
2-[(Z)-but-1-enyl]-3-ethenyl-4-methyl-6,7-dihydro-5H-1,4-oxazepine
CID 155052616

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-but-2-enyl]-5-[2-(dimethylamino)ethoxy]-N-methylcyclohepta-1,4,6-trien-1-amine;ethane?
The IUPAC name of N-[(Z)-but-2-enyl]-5-[2-(dimethylamino)ethoxy]-N-methylcyclohepta-1,4,6-trien-1-amine;ethane (CID 143099774) is N-[(Z)-but-2-enyl]-5-[2-(dimethylamino)ethoxy]-N-methylcyclohepta-1,4,6-trien-1-amine;ethane.
What is the SMILES notation for N-[(Z)-but-2-enyl]-5-[2-(dimethylamino)ethoxy]-N-methylcyclohepta-1,4,6-trien-1-amine;ethane?
The canonical SMILES for N-[(Z)-but-2-enyl]-5-[2-(dimethylamino)ethoxy]-N-methylcyclohepta-1,4,6-trien-1-amine;ethane is C/C=C\CN(C)C1=CCC=C(OCCN(C)C)C=C1.CC.
What is the InChIKey of N-[(Z)-but-2-enyl]-5-[2-(dimethylamino)ethoxy]-N-methylcyclohepta-1,4,6-trien-1-amine;ethane?
The InChIKey is GBUNCGFBYMQMOT-YSMBQZINSA-N. The full InChI is InChI=1S/C16H26N2O.C2H6/c1-5-6-12-18(4)15-8-7-9-16(11-10-15)19-14-13-17(2)3;1-2/h5-6,8-11H,7,12-14H2,1-4H3;1-2H3/b6-5-;.
What are the key properties of N-[(Z)-but-2-enyl]-5-[2-(dimethylamino)ethoxy]-N-methylcyclohepta-1,4,6-trien-1-amine;ethane?
N-[(Z)-but-2-enyl]-5-[2-(dimethylamino)ethoxy]-N-methylcyclohepta-1,4,6-trien-1-amine;ethane has a molecular weight of 292.47 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-but-2-enyl]-5-[2-(dimethylamino)ethoxy]-N-methylcyclohepta-1,4,6-trien-1-amine;ethane is sourced from PubChem (CID 143099774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).