ethane;(1E)-2-ethyl-N-[2-(6-methoxyquinolin-4-yl)ethyl]buta-1,3-dien-1-amine

C20H28N2O — CID 162736855

IUPACethane;(1E)-2-ethyl-N-[2-(6-methoxyquinolin-4-yl)ethyl]buta-1,3-dien-1-amine
SMILESC=C/C(=C/NCCc1ccnc2ccc(OC)cc12)CC.CC
InChIInChI=1S/C18H22N2O.C2H6/c1-4-14(5-2)13-19-10-8-15-9-11-20-18-7-6-16(21-3)12-17(15)18;1-2/h4,6-7,9,11-13,19H,1,5,8,10H2,2-3H3;1-2H3/b14-13-;
InChIKeyJDHVTRKVVSVGGT-HPWRNOGASA-N
MW312.46 g/mol
LogP4.88
Rot. Bonds7

About ethane;(1E)-2-ethyl-N-[2-(6-methoxyquinolin-4-yl)ethyl]buta-1,3-dien-1-amine

ethane;(1E)-2-ethyl-N-[2-(6-methoxyquinolin-4-yl)ethyl]buta-1,3-dien-1-amine (PubChem CID 162736855) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is ethane;(1E)-2-ethyl-N-[2-(6-methoxyquinolin-4-yl)ethyl]buta-1,3-dien-1-amine.

Molecular Properties

Compound Nameethane;(1E)-2-ethyl-N-[2-(6-methoxyquinolin-4-yl)ethyl]buta-1,3-dien-1-amine
PubChem CID162736855
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Nameethane;(1E)-2-ethyl-N-[2-(6-methoxyquinolin-4-yl)ethyl]buta-1,3-dien-1-amine
SMILESC=C/C(=C/NCCc1ccnc2ccc(OC)cc12)CC.CC
InChIInChI=1S/C18H22N2O.C2H6/c1-4-14(5-2)13-19-10-8-15-9-11-20-18-7-6-16(21-3)12-17(15)18;1-2/h4,6-7,9,11-13,19H,1,5,8,10H2,2-3H3;1-2H3/b14-13-;
InChIKeyJDHVTRKVVSVGGT-HPWRNOGASA-N
XLogP4.88
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;(1E)-2-ethyl-N-[2-(6-methoxyquinolin-4-yl)ethyl]buta-1,3-dien-1-amine with MolForge

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Related Compounds

3-(6-methoxyquinolin-4-yl)propanal
CID 10751165
N-[2-(6-methoxyquinolin-4-yl)ethyl]cyclopropanecarboxamide
CID 19709964
ethyl 3-(6-methoxyquinolin-4-yl)propanoate
CID 66736782
(6-methoxyquinolin-4-yl)methyl N-prop-2-enylcarbamate
CID 165345065
4-(2-isocyanatoethyl)-6-methoxyquinoline
CID 121004004
6-methoxy-4-prop-2-enoxyquinoline
CID 86730706
4-[[[(E)-but-2-enyl]amino]methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol
CID 143159693
N-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]-4-methylbenzamide
CID 162655667
2-(6-methoxyquinolin-4-yl)prop-2-enal
CID 135363147
ethane;O-(6-methoxyquinolin-4-yl)hydroxylamine
CID 157043543
N-[(4-fluorophenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine
CID 146503197
methyl 3-(6-methoxyquinolin-4-yl)-3-oxopropanoate
CID 82665606

Frequently Asked Questions

What is the IUPAC name of ethane;(1E)-2-ethyl-N-[2-(6-methoxyquinolin-4-yl)ethyl]buta-1,3-dien-1-amine?
The IUPAC name of ethane;(1E)-2-ethyl-N-[2-(6-methoxyquinolin-4-yl)ethyl]buta-1,3-dien-1-amine (CID 162736855) is ethane;(1E)-2-ethyl-N-[2-(6-methoxyquinolin-4-yl)ethyl]buta-1,3-dien-1-amine.
What is the SMILES notation for ethane;(1E)-2-ethyl-N-[2-(6-methoxyquinolin-4-yl)ethyl]buta-1,3-dien-1-amine?
The canonical SMILES for ethane;(1E)-2-ethyl-N-[2-(6-methoxyquinolin-4-yl)ethyl]buta-1,3-dien-1-amine is C=C/C(=C/NCCc1ccnc2ccc(OC)cc12)CC.CC.
What is the InChIKey of ethane;(1E)-2-ethyl-N-[2-(6-methoxyquinolin-4-yl)ethyl]buta-1,3-dien-1-amine?
The InChIKey is JDHVTRKVVSVGGT-HPWRNOGASA-N. The full InChI is InChI=1S/C18H22N2O.C2H6/c1-4-14(5-2)13-19-10-8-15-9-11-20-18-7-6-16(21-3)12-17(15)18;1-2/h4,6-7,9,11-13,19H,1,5,8,10H2,2-3H3;1-2H3/b14-13-;.
What are the key properties of ethane;(1E)-2-ethyl-N-[2-(6-methoxyquinolin-4-yl)ethyl]buta-1,3-dien-1-amine?
ethane;(1E)-2-ethyl-N-[2-(6-methoxyquinolin-4-yl)ethyl]buta-1,3-dien-1-amine has a molecular weight of 312.46 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1E)-2-ethyl-N-[2-(6-methoxyquinolin-4-yl)ethyl]buta-1,3-dien-1-amine is sourced from PubChem (CID 162736855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).