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

C22H35IN4 — CID 109443102

IUPACN-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCN(c2ccccc2)C1)N1CC2CCCCC2C1.I
InChIInChI=1S/C22H34N4.HI/c1-2-23-22(26-16-19-8-6-7-9-20(19)17-26)24-14-18-12-13-25(15-18)21-10-4-3-5-11-21;/h3-5,10-11,18-20H,2,6-9,12-17H2,1H3,(H,23,24);1H
InChIKeyQUNXXYPCUMOVKD-UHFFFAOYSA-N
MW482.45 g/mol
LogP4.22
Rot. Bonds4

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

N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109443102) has the molecular formula C22H35IN4 and a molecular weight of 482.45 g/mol. Its IUPAC name is N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
PubChem CID109443102
Molecular FormulaC22H35IN4
Molecular Weight482.45 g/mol
Exact Mass482.19
IUPAC NameN-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCN(c2ccccc2)C1)N1CC2CCCCC2C1.I
InChIInChI=1S/C22H34N4.HI/c1-2-23-22(26-16-19-8-6-7-9-20(19)17-26)24-14-18-12-13-25(15-18)21-10-4-3-5-11-21;/h3-5,10-11,18-20H,2,6-9,12-17H2,1H3,(H,23,24);1H
InChIKeyQUNXXYPCUMOVKD-UHFFFAOYSA-N
XLogP4.22
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.45
LogP ≤ 54.22
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-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733132
ethyl 4-[N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164230
N'-(cyclopropylmethyl)-N-ethyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962040
N,2-diethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 109485896
1-cyclopentyl-3-ethyl-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 110991739
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(1-phenylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111747036
N-ethyl-N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442701
N-ethyl-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119145269
4-benzyl-N'-(cyclopropylmethyl)-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111152565
(3R)-N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550132
N-ethyl-3-(4-methoxyphenyl)-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111731156
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111189904

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109443102) is N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is CCN/C(=N\CC1CCN(c2ccccc2)C1)N1CC2CCCCC2C1.I.
What is the InChIKey of N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The InChIKey is QUNXXYPCUMOVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4.HI/c1-2-23-22(26-16-19-8-6-7-9-20(19)17-26)24-14-18-12-13-25(15-18)21-10-4-3-5-11-21;/h3-5,10-11,18-20H,2,6-9,12-17H2,1H3,(H,23,24);1H.
What are the key properties of N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 482.45 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109443102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).