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

C17H30N4O — CID 70989801

IUPACN-[(4E)-4-(2,3-diaminopropylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-N-ethylpropanamide
SMILESCCC(=O)N(CC)C1=CCC2NCC/C(=C\C(N)CN)C2C1
InChIInChI=1S/C17H30N4O/c1-3-17(22)21(4-2)14-5-6-16-15(10-14)12(7-8-20-16)9-13(19)11-18/h5,9,13,15-16,20H,3-4,6-8,10-11,18-19H2,1-2H3/b12-9+
InChIKeyYYMGOWZMFJQRAO-FMIVXFBMSA-N
MW306.45 g/mol
LogP1.11
Rot. Bonds5

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

N-[(4E)-4-(2,3-diaminopropylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-N-ethylpropanamide (PubChem CID 70989801) has the molecular formula C17H30N4O and a molecular weight of 306.45 g/mol. Its IUPAC name is N-[(4E)-4-(2,3-diaminopropylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-N-ethylpropanamide.

Molecular Properties

Compound NameN-[(4E)-4-(2,3-diaminopropylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-N-ethylpropanamide
PubChem CID70989801
Molecular FormulaC17H30N4O
Molecular Weight306.45 g/mol
Exact Mass306.24
IUPAC NameN-[(4E)-4-(2,3-diaminopropylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-N-ethylpropanamide
SMILESCCC(=O)N(CC)C1=CCC2NCC/C(=C\C(N)CN)C2C1
InChIInChI=1S/C17H30N4O/c1-3-17(22)21(4-2)14-5-6-16-15(10-14)12(7-8-20-16)9-13(19)11-18/h5,9,13,15-16,20H,3-4,6-8,10-11,18-19H2,1-2H3/b12-9+
InChIKeyYYMGOWZMFJQRAO-FMIVXFBMSA-N
XLogP1.11
TPSA84.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2,3-diaminopropylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-N-ethylpropanamide?
The IUPAC name of N-[(4E)-4-(2,3-diaminopropylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-N-ethylpropanamide (CID 70989801) is N-[(4E)-4-(2,3-diaminopropylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-N-ethylpropanamide.
What is the SMILES notation for N-[(4E)-4-(2,3-diaminopropylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-N-ethylpropanamide?
The canonical SMILES for N-[(4E)-4-(2,3-diaminopropylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-N-ethylpropanamide is CCC(=O)N(CC)C1=CCC2NCC/C(=C\C(N)CN)C2C1.
What is the InChIKey of N-[(4E)-4-(2,3-diaminopropylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-N-ethylpropanamide?
The InChIKey is YYMGOWZMFJQRAO-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H30N4O/c1-3-17(22)21(4-2)14-5-6-16-15(10-14)12(7-8-20-16)9-13(19)11-18/h5,9,13,15-16,20H,3-4,6-8,10-11,18-19H2,1-2H3/b12-9+.
What are the key properties of N-[(4E)-4-(2,3-diaminopropylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-N-ethylpropanamide?
N-[(4E)-4-(2,3-diaminopropylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-N-ethylpropanamide has a molecular weight of 306.45 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4E)-4-(2,3-diaminopropylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-N-ethylpropanamide is sourced from PubChem (CID 70989801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).