N-[(4E)-4-(3-aminopropylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-N-ethylacetamide

C16H27N3O — CID 70989799

IUPACN-[(4E)-4-(3-aminopropylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-N-ethylacetamide
SMILESCCN(C(C)=O)C1=CCC2NCC/C(=C\CCN)C2C1
InChIInChI=1S/C16H27N3O/c1-3-19(12(2)20)14-6-7-16-15(11-14)13(5-4-9-17)8-10-18-16/h5-6,15-16,18H,3-4,7-11,17H2,1-2H3/b13-5+
InChIKeyKEHYROGBOIWDDK-WLRTZDKTSA-N
MW277.41 g/mol
LogP1.79
Rot. Bonds4

About N-[(4E)-4-(3-aminopropylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-N-ethylacetamide

N-[(4E)-4-(3-aminopropylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-N-ethylacetamide (PubChem CID 70989799) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is N-[(4E)-4-(3-aminopropylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-N-ethylacetamide.

Molecular Properties

Compound NameN-[(4E)-4-(3-aminopropylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-N-ethylacetamide
PubChem CID70989799
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC NameN-[(4E)-4-(3-aminopropylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-N-ethylacetamide
SMILESCCN(C(C)=O)C1=CCC2NCC/C(=C\CCN)C2C1
InChIInChI=1S/C16H27N3O/c1-3-19(12(2)20)14-6-7-16-15(11-14)13(5-4-9-17)8-10-18-16/h5-6,15-16,18H,3-4,7-11,17H2,1-2H3/b13-5+
InChIKeyKEHYROGBOIWDDK-WLRTZDKTSA-N
XLogP1.79
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4E)-4-(3-aminopropylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-N-ethylacetamide?
The IUPAC name of N-[(4E)-4-(3-aminopropylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-N-ethylacetamide (CID 70989799) is N-[(4E)-4-(3-aminopropylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-N-ethylacetamide.
What is the SMILES notation for N-[(4E)-4-(3-aminopropylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-N-ethylacetamide?
The canonical SMILES for N-[(4E)-4-(3-aminopropylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-N-ethylacetamide is CCN(C(C)=O)C1=CCC2NCC/C(=C\CCN)C2C1.
What is the InChIKey of N-[(4E)-4-(3-aminopropylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-N-ethylacetamide?
The InChIKey is KEHYROGBOIWDDK-WLRTZDKTSA-N. The full InChI is InChI=1S/C16H27N3O/c1-3-19(12(2)20)14-6-7-16-15(11-14)13(5-4-9-17)8-10-18-16/h5-6,15-16,18H,3-4,7-11,17H2,1-2H3/b13-5+.
What are the key properties of N-[(4E)-4-(3-aminopropylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-N-ethylacetamide?
N-[(4E)-4-(3-aminopropylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-N-ethylacetamide has a molecular weight of 277.41 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4E)-4-(3-aminopropylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-N-ethylacetamide is sourced from PubChem (CID 70989799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).