4-(2-aminoethylimino)-N-[3-(1,1-difluoroethyl)-2-ethenylpenta-2,4-dienyl]-N,8-diethyl-6-methyl-8,8a-dihydro-3H-quinolin-2-amine

C25H36F2N4 — CID 123724180

IUPAC4-(2-aminoethylimino)-N-[3-(1,1-difluoroethyl)-2-ethenylpenta-2,4-dienyl]-N,8-diethyl-6-methyl-8,8a-dihydro-3H-quinolin-2-amine
SMILESC=CC(CN(CC)C1=NC2C(=CC(C)=CC2CC)/C(=N/CCN)C1)=C(C=C)C(C)(F)F
InChIInChI=1S/C25H36F2N4/c1-7-18-13-17(5)14-20-22(29-12-11-28)15-23(30-24(18)20)31(10-4)16-19(8-2)21(9-3)25(6,26)27/h8-9,13-14,18,24H,2-3,7,10-12,15-16,28H2,1,4-6H3/b21-19?,29-22+
InChIKeyRJBGIZQHXHNLMG-CKOLVZSHSA-N
MW430.59 g/mol
LogP5.12
Rot. Bonds9

About 4-(2-aminoethylimino)-N-[3-(1,1-difluoroethyl)-2-ethenylpenta-2,4-dienyl]-N,8-diethyl-6-methyl-8,8a-dihydro-3H-quinolin-2-amine

4-(2-aminoethylimino)-N-[3-(1,1-difluoroethyl)-2-ethenylpenta-2,4-dienyl]-N,8-diethyl-6-methyl-8,8a-dihydro-3H-quinolin-2-amine (PubChem CID 123724180) has the molecular formula C25H36F2N4 and a molecular weight of 430.59 g/mol. Its IUPAC name is 4-(2-aminoethylimino)-N-[3-(1,1-difluoroethyl)-2-ethenylpenta-2,4-dienyl]-N,8-diethyl-6-methyl-8,8a-dihydro-3H-quinolin-2-amine.

Molecular Properties

Compound Name4-(2-aminoethylimino)-N-[3-(1,1-difluoroethyl)-2-ethenylpenta-2,4-dienyl]-N,8-diethyl-6-methyl-8,8a-dihydro-3H-quinolin-2-amine
PubChem CID123724180
Molecular FormulaC25H36F2N4
Molecular Weight430.59 g/mol
Exact Mass430.29
IUPAC Name4-(2-aminoethylimino)-N-[3-(1,1-difluoroethyl)-2-ethenylpenta-2,4-dienyl]-N,8-diethyl-6-methyl-8,8a-dihydro-3H-quinolin-2-amine
SMILESC=CC(CN(CC)C1=NC2C(=CC(C)=CC2CC)/C(=N/CCN)C1)=C(C=C)C(C)(F)F
InChIInChI=1S/C25H36F2N4/c1-7-18-13-17(5)14-20-22(29-12-11-28)15-23(30-24(18)20)31(10-4)16-19(8-2)21(9-3)25(6,26)27/h8-9,13-14,18,24H,2-3,7,10-12,15-16,28H2,1,4-6H3/b21-19?,29-22+
InChIKeyRJBGIZQHXHNLMG-CKOLVZSHSA-N
XLogP5.12
TPSA53.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminoethylimino)-N-(5-fluoro-2-methylhepta-2,4,6-trienyl)-N,6-dimethyl-4a,5,8,8a-tetrahydro-3H-quinolin-2-amine
CID 123498754
N-cyclohexyl-8-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,8a-dihydrocyclopenta[c]azepin-3-amine
CID 143419173
N'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine
CID 163248320

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethylimino)-N-[3-(1,1-difluoroethyl)-2-ethenylpenta-2,4-dienyl]-N,8-diethyl-6-methyl-8,8a-dihydro-3H-quinolin-2-amine?
The IUPAC name of 4-(2-aminoethylimino)-N-[3-(1,1-difluoroethyl)-2-ethenylpenta-2,4-dienyl]-N,8-diethyl-6-methyl-8,8a-dihydro-3H-quinolin-2-amine (CID 123724180) is 4-(2-aminoethylimino)-N-[3-(1,1-difluoroethyl)-2-ethenylpenta-2,4-dienyl]-N,8-diethyl-6-methyl-8,8a-dihydro-3H-quinolin-2-amine.
What is the SMILES notation for 4-(2-aminoethylimino)-N-[3-(1,1-difluoroethyl)-2-ethenylpenta-2,4-dienyl]-N,8-diethyl-6-methyl-8,8a-dihydro-3H-quinolin-2-amine?
The canonical SMILES for 4-(2-aminoethylimino)-N-[3-(1,1-difluoroethyl)-2-ethenylpenta-2,4-dienyl]-N,8-diethyl-6-methyl-8,8a-dihydro-3H-quinolin-2-amine is C=CC(CN(CC)C1=NC2C(=CC(C)=CC2CC)/C(=N/CCN)C1)=C(C=C)C(C)(F)F.
What is the InChIKey of 4-(2-aminoethylimino)-N-[3-(1,1-difluoroethyl)-2-ethenylpenta-2,4-dienyl]-N,8-diethyl-6-methyl-8,8a-dihydro-3H-quinolin-2-amine?
The InChIKey is RJBGIZQHXHNLMG-CKOLVZSHSA-N. The full InChI is InChI=1S/C25H36F2N4/c1-7-18-13-17(5)14-20-22(29-12-11-28)15-23(30-24(18)20)31(10-4)16-19(8-2)21(9-3)25(6,26)27/h8-9,13-14,18,24H,2-3,7,10-12,15-16,28H2,1,4-6H3/b21-19?,29-22+.
What are the key properties of 4-(2-aminoethylimino)-N-[3-(1,1-difluoroethyl)-2-ethenylpenta-2,4-dienyl]-N,8-diethyl-6-methyl-8,8a-dihydro-3H-quinolin-2-amine?
4-(2-aminoethylimino)-N-[3-(1,1-difluoroethyl)-2-ethenylpenta-2,4-dienyl]-N,8-diethyl-6-methyl-8,8a-dihydro-3H-quinolin-2-amine has a molecular weight of 430.59 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethylimino)-N-[3-(1,1-difluoroethyl)-2-ethenylpenta-2,4-dienyl]-N,8-diethyl-6-methyl-8,8a-dihydro-3H-quinolin-2-amine is sourced from PubChem (CID 123724180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).