N-ethyl-N-(furan-2-ylmethyl)-6,6-dimethyl-5-(3-thiophen-3-ylprop-2-enoxymethyl)hept-4-en-2-yn-1-amine

C24H31NO2S — CID 54244837

IUPACN-ethyl-N-(furan-2-ylmethyl)-6,6-dimethyl-5-(3-thiophen-3-ylprop-2-enoxymethyl)hept-4-en-2-yn-1-amine
SMILESCCN(CC#CC=C(COCC=Cc1ccsc1)C(C)(C)C)Cc1ccco1
InChIInChI=1S/C24H31NO2S/c1-5-25(18-23-12-9-16-27-23)14-7-6-11-22(24(2,3)4)19-26-15-8-10-21-13-17-28-20-21/h8-13,16-17,20H,5,14-15,18-19H2,1-4H3
InChIKeyQSNBIJLTCUDMMB-UHFFFAOYSA-N
MW397.58 g/mol
LogP5.87
Rot. Bonds9

About N-ethyl-N-(furan-2-ylmethyl)-6,6-dimethyl-5-(3-thiophen-3-ylprop-2-enoxymethyl)hept-4-en-2-yn-1-amine

N-ethyl-N-(furan-2-ylmethyl)-6,6-dimethyl-5-(3-thiophen-3-ylprop-2-enoxymethyl)hept-4-en-2-yn-1-amine (PubChem CID 54244837) has the molecular formula C24H31NO2S and a molecular weight of 397.58 g/mol. Its IUPAC name is N-ethyl-N-(furan-2-ylmethyl)-6,6-dimethyl-5-(3-thiophen-3-ylprop-2-enoxymethyl)hept-4-en-2-yn-1-amine.

Molecular Properties

Compound NameN-ethyl-N-(furan-2-ylmethyl)-6,6-dimethyl-5-(3-thiophen-3-ylprop-2-enoxymethyl)hept-4-en-2-yn-1-amine
PubChem CID54244837
Molecular FormulaC24H31NO2S
Molecular Weight397.58 g/mol
Exact Mass397.21
IUPAC NameN-ethyl-N-(furan-2-ylmethyl)-6,6-dimethyl-5-(3-thiophen-3-ylprop-2-enoxymethyl)hept-4-en-2-yn-1-amine
SMILESCCN(CC#CC=C(COCC=Cc1ccsc1)C(C)(C)C)Cc1ccco1
InChIInChI=1S/C24H31NO2S/c1-5-25(18-23-12-9-16-27-23)14-7-6-11-22(24(2,3)4)19-26-15-8-10-21-13-17-28-20-21/h8-13,16-17,20H,5,14-15,18-19H2,1-4H3
InChIKeyQSNBIJLTCUDMMB-UHFFFAOYSA-N
XLogP5.87
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.58
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-6,6-dimethyl-N-propyl-N-[[3-[[(E)-3-thiophen-3-ylprop-2-enoxy]methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride
CID 19916971
N-ethyl-N-(furan-2-ylmethyl)prop-2-yn-1-amine
CID 60970119
1-N-ethyl-1-N-(furan-2-ylmethyl)-2-methylpropane-1,2-diamine
CID 61420775
1-N-ethyl-1-N-(furan-2-ylmethyl)-2-N,2-dimethylpropane-1,2-diamine
CID 62845853
N-cyclopropyl-N-methyl-5-[[(E)-3-thiophen-3-ylprop-2-enoxy]methyl]furan-2-amine
CID 67806745
(2R)-1-(furan-2-ylmethoxy)-3-[propyl(thiophen-3-ylmethyl)amino]propan-2-ol
CID 93162553
2-[[ethyl(furan-2-ylmethyl)amino]methyl]-2-methylbutanoic acid
CID 55055367
N'-ethyl-N'-(furan-2-ylmethyl)-N-(2-methylpropyl)ethane-1,2-diamine
CID 62463343
(Z)-N-(furan-2-ylmethyl)-3-phenyl-N-[(Z)-3-phenylprop-2-enyl]prop-2-en-1-amine
CID 7323739
1-[ethyl(furan-2-ylmethyl)amino]-3-methylbutan-2-one
CID 79395471
4-[ethyl(furan-2-ylmethyl)amino]-2,2-dimethylbutanoic acid
CID 65248066
1-[ethyl(furan-2-ylmethyl)amino]butan-2-ol
CID 61423764

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(furan-2-ylmethyl)-6,6-dimethyl-5-(3-thiophen-3-ylprop-2-enoxymethyl)hept-4-en-2-yn-1-amine?
The IUPAC name of N-ethyl-N-(furan-2-ylmethyl)-6,6-dimethyl-5-(3-thiophen-3-ylprop-2-enoxymethyl)hept-4-en-2-yn-1-amine (CID 54244837) is N-ethyl-N-(furan-2-ylmethyl)-6,6-dimethyl-5-(3-thiophen-3-ylprop-2-enoxymethyl)hept-4-en-2-yn-1-amine.
What is the SMILES notation for N-ethyl-N-(furan-2-ylmethyl)-6,6-dimethyl-5-(3-thiophen-3-ylprop-2-enoxymethyl)hept-4-en-2-yn-1-amine?
The canonical SMILES for N-ethyl-N-(furan-2-ylmethyl)-6,6-dimethyl-5-(3-thiophen-3-ylprop-2-enoxymethyl)hept-4-en-2-yn-1-amine is CCN(CC#CC=C(COCC=Cc1ccsc1)C(C)(C)C)Cc1ccco1.
What is the InChIKey of N-ethyl-N-(furan-2-ylmethyl)-6,6-dimethyl-5-(3-thiophen-3-ylprop-2-enoxymethyl)hept-4-en-2-yn-1-amine?
The InChIKey is QSNBIJLTCUDMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO2S/c1-5-25(18-23-12-9-16-27-23)14-7-6-11-22(24(2,3)4)19-26-15-8-10-21-13-17-28-20-21/h8-13,16-17,20H,5,14-15,18-19H2,1-4H3.
What are the key properties of N-ethyl-N-(furan-2-ylmethyl)-6,6-dimethyl-5-(3-thiophen-3-ylprop-2-enoxymethyl)hept-4-en-2-yn-1-amine?
N-ethyl-N-(furan-2-ylmethyl)-6,6-dimethyl-5-(3-thiophen-3-ylprop-2-enoxymethyl)hept-4-en-2-yn-1-amine has a molecular weight of 397.58 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(furan-2-ylmethyl)-6,6-dimethyl-5-(3-thiophen-3-ylprop-2-enoxymethyl)hept-4-en-2-yn-1-amine is sourced from PubChem (CID 54244837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).