(4aR,8aR)-N-amino-N'-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide

C15H30N4O — CID 102729292

IUPAC(4aR,8aR)-N-amino-N'-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
SMILESCCOCCC/N=C(\NN)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H30N4O/c1-2-20-12-6-10-17-15(18-16)19-11-5-8-13-7-3-4-9-14(13)19/h13-14H,2-12,16H2,1H3,(H,17,18)/t13-,14-/m1/s1
InChIKeyWBJWFFTURPONFP-ZIAGYGMSSA-N
MW282.43 g/mol
LogP1.89
Rot. Bonds5

About (4aR,8aR)-N-amino-N'-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide

(4aR,8aR)-N-amino-N'-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide (PubChem CID 102729292) has the molecular formula C15H30N4O and a molecular weight of 282.43 g/mol. Its IUPAC name is (4aR,8aR)-N-amino-N'-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide.

Molecular Properties

Compound Name(4aR,8aR)-N-amino-N'-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
PubChem CID102729292
Molecular FormulaC15H30N4O
Molecular Weight282.43 g/mol
Exact Mass282.24
IUPAC Name(4aR,8aR)-N-amino-N'-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
SMILESCCOCCC/N=C(\NN)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H30N4O/c1-2-20-12-6-10-17-15(18-16)19-11-5-8-13-7-3-4-9-14(13)19/h13-14H,2-12,16H2,1H3,(H,17,18)/t13-,14-/m1/s1
InChIKeyWBJWFFTURPONFP-ZIAGYGMSSA-N
XLogP1.89
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4aR,8aR)-N-amino-N'-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
CID 102729282
(4aR,8aR)-N-amino-N'-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
CID 102729283
(4aR,8aR)-N-amino-N'-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
CID 102729285
(4aR,8aR)-N-amino-N'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
CID 102729286
(4aR,8aR)-N-amino-N'-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
CID 102729287
(4aR,8aR)-N-amino-N'-(1-methoxypropan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
CID 102729290
(4aR,8aR)-N-amino-N'-(2-methoxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
CID 102729291
N-amino-N'-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
CID 104882026
N-amino-N'-(3-ethoxypropyl)-3-ethylpiperidine-1-carboximidamide
CID 104883965
N-amino-N'-(1-methoxypropan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
CID 104884105
N-amino-N'-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
CID 104884106
N-amino-N'-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
CID 104884110

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-N-amino-N'-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
The IUPAC name of (4aR,8aR)-N-amino-N'-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide (CID 102729292) is (4aR,8aR)-N-amino-N'-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide.
What is the SMILES notation for (4aR,8aR)-N-amino-N'-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
The canonical SMILES for (4aR,8aR)-N-amino-N'-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide is CCOCCC/N=C(\NN)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of (4aR,8aR)-N-amino-N'-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
The InChIKey is WBJWFFTURPONFP-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H30N4O/c1-2-20-12-6-10-17-15(18-16)19-11-5-8-13-7-3-4-9-14(13)19/h13-14H,2-12,16H2,1H3,(H,17,18)/t13-,14-/m1/s1.
What are the key properties of (4aR,8aR)-N-amino-N'-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
(4aR,8aR)-N-amino-N'-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide has a molecular weight of 282.43 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-N-amino-N'-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide is sourced from PubChem (CID 102729292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).