N-amino-N'-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide

C14H28N4O — CID 104884110

IUPACN-amino-N'-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
SMILESCOCCC/N=C(\NN)N1CCC2CCCCC2C1
InChIInChI=1S/C14H28N4O/c1-19-10-4-8-16-14(17-15)18-9-7-12-5-2-3-6-13(12)11-18/h12-13H,2-11,15H2,1H3,(H,16,17)
InChIKeyPKUOQCIMVHXGTF-UHFFFAOYSA-N
MW268.40 g/mol
LogP1.35
Rot. Bonds4

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

N-amino-N'-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide (PubChem CID 104884110) has the molecular formula C14H28N4O and a molecular weight of 268.40 g/mol. Its IUPAC name is N-amino-N'-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN-amino-N'-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
PubChem CID104884110
Molecular FormulaC14H28N4O
Molecular Weight268.40 g/mol
Exact Mass268.23
IUPAC NameN-amino-N'-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
SMILESCOCCC/N=C(\NN)N1CCC2CCCCC2C1
InChIInChI=1S/C14H28N4O/c1-19-10-4-8-16-14(17-15)18-9-7-12-5-2-3-6-13(12)11-18/h12-13H,2-11,15H2,1H3,(H,16,17)
InChIKeyPKUOQCIMVHXGTF-UHFFFAOYSA-N
XLogP1.35
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 51.35
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'-(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
(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'-(3-methoxypropyl)-4-propan-2-ylpiperidine-1-carboximidamide
CID 103504870
N-amino-N'-(3-ethoxypropyl)-4-propan-2-ylpiperidine-1-carboximidamide
CID 103504876
N-amino-N'-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
CID 104882025
N-amino-N'-(3-ethoxypropyl)-3-ethylpiperidine-1-carboximidamide
CID 104883965
N-amino-3-ethyl-N'-(3-methoxypropyl)piperidine-1-carboximidamide
CID 104883968
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'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
CID 104884107

Frequently Asked Questions

What is the IUPAC name of N-amino-N'-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N-amino-N'-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide (CID 104884110) is N-amino-N'-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N-amino-N'-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N-amino-N'-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide is COCCC/N=C(\NN)N1CCC2CCCCC2C1.
What is the InChIKey of N-amino-N'-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is PKUOQCIMVHXGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O/c1-19-10-4-8-16-14(17-15)18-9-7-12-5-2-3-6-13(12)11-18/h12-13H,2-11,15H2,1H3,(H,16,17).
What are the key properties of N-amino-N'-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide?
N-amino-N'-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 268.40 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 104884110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).