N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

C17H33IN4 — CID 109442474

IUPACN-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C1CC1)N(C)C)N1CC2CCCCC2C1.I
InChIInChI=1S/C17H32N4.HI/c1-18-17(19-10-16(20(2)3)13-8-9-13)21-11-14-6-4-5-7-15(14)12-21;/h13-16H,4-12H2,1-3H3,(H,18,19);1H
InChIKeyZBQKNANVDMPZCB-UHFFFAOYSA-N
MW420.38 g/mol
LogP2.64
Rot. Bonds4

About N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109442474) has the molecular formula C17H33IN4 and a molecular weight of 420.38 g/mol. Its IUPAC name is N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
PubChem CID109442474
Molecular FormulaC17H33IN4
Molecular Weight420.38 g/mol
Exact Mass420.17
IUPAC NameN-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C1CC1)N(C)C)N1CC2CCCCC2C1.I
InChIInChI=1S/C17H32N4.HI/c1-18-17(19-10-16(20(2)3)13-8-9-13)21-11-14-6-4-5-7-15(14)12-21;/h13-16H,4-12H2,1-3H3,(H,18,19);1H
InChIKeyZBQKNANVDMPZCB-UHFFFAOYSA-N
XLogP2.64
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119145118
N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742190
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443260
N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962048
N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443536
N'-methyl-N-(4-methylpentyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442926
N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302418
1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111867413
N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443286
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002730
N-[2-cyclopropyl-2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111242223
N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109432829

Frequently Asked Questions

What is the IUPAC name of N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109442474) is N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is C/N=C(\NCC(C1CC1)N(C)C)N1CC2CCCCC2C1.I.
What is the InChIKey of N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The InChIKey is ZBQKNANVDMPZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4.HI/c1-18-17(19-10-16(20(2)3)13-8-9-13)21-11-14-6-4-5-7-15(14)12-21;/h13-16H,4-12H2,1-3H3,(H,18,19);1H.
What are the key properties of N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 420.38 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109442474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).