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

C13H26N4O — CID 102729291

IUPAC(4aR,8aR)-N-amino-N'-(2-methoxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
SMILESCOCC/N=C(\NN)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C13H26N4O/c1-18-10-8-15-13(16-14)17-9-4-6-11-5-2-3-7-12(11)17/h11-12H,2-10,14H2,1H3,(H,15,16)/t11-,12-/m1/s1
InChIKeyYKVNNZTXRMBKAQ-VXGBXAGGSA-N
MW254.38 g/mol
LogP1.11
Rot. Bonds3

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

(4aR,8aR)-N-amino-N'-(2-methoxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide (PubChem CID 102729291) has the molecular formula C13H26N4O and a molecular weight of 254.38 g/mol. Its IUPAC name is (4aR,8aR)-N-amino-N'-(2-methoxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide.

Molecular Properties

Compound Name(4aR,8aR)-N-amino-N'-(2-methoxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
PubChem CID102729291
Molecular FormulaC13H26N4O
Molecular Weight254.38 g/mol
Exact Mass254.21
IUPAC Name(4aR,8aR)-N-amino-N'-(2-methoxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
SMILESCOCC/N=C(\NN)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C13H26N4O/c1-18-10-8-15-13(16-14)17-9-4-6-11-5-2-3-7-12(11)17/h11-12H,2-10,14H2,1H3,(H,15,16)/t11-,12-/m1/s1
InChIKeyYKVNNZTXRMBKAQ-VXGBXAGGSA-N
XLogP1.11
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 51.11
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'-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
CID 102729292
N-amino-N'-(1-methoxypropan-2-yl)-4-propan-2-ylpiperidine-1-carboximidamide
CID 103504877
N-amino-N'-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
CID 104882026
N-amino-N'-(1-methoxypropan-2-yl)-3,5-dimethylpiperidine-1-carboximidamide
CID 104883205
N-amino-N'-(1-methoxypropan-2-yl)-4-methylpiperidine-1-carboximidamide
CID 104883215
N-amino-N'-(1-methoxypropan-2-yl)-3-methylpiperidine-1-carboximidamide
CID 104883290

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-N-amino-N'-(2-methoxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
The IUPAC name of (4aR,8aR)-N-amino-N'-(2-methoxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide (CID 102729291) is (4aR,8aR)-N-amino-N'-(2-methoxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide.
What is the SMILES notation for (4aR,8aR)-N-amino-N'-(2-methoxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
The canonical SMILES for (4aR,8aR)-N-amino-N'-(2-methoxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide is COCC/N=C(\NN)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of (4aR,8aR)-N-amino-N'-(2-methoxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
The InChIKey is YKVNNZTXRMBKAQ-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H26N4O/c1-18-10-8-15-13(16-14)17-9-4-6-11-5-2-3-7-12(11)17/h11-12H,2-10,14H2,1H3,(H,15,16)/t11-,12-/m1/s1.
What are the key properties of (4aR,8aR)-N-amino-N'-(2-methoxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
(4aR,8aR)-N-amino-N'-(2-methoxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide has a molecular weight of 254.38 g/mol, XLogP of 1.11, 3 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'-(2-methoxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide is sourced from PubChem (CID 102729291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).