3-benzyl-N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

C20H32IN3O — CID 111991240

IUPAC3-benzyl-N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(O)CCCC1)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C20H31N3O.HI/c1-2-21-19(22-16-20(24)11-6-7-12-20)23-13-10-18(15-23)14-17-8-4-3-5-9-17;/h3-5,8-9,18,24H,2,6-7,10-16H2,1H3,(H,21,22);1H
InChIKeyDECJXDYBWWBYIP-UHFFFAOYSA-N
MW457.40 g/mol
LogP3.44
Rot. Bonds5

About 3-benzyl-N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

3-benzyl-N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111991240) has the molecular formula C20H32IN3O and a molecular weight of 457.40 g/mol. Its IUPAC name is 3-benzyl-N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-benzyl-N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111991240
Molecular FormulaC20H32IN3O
Molecular Weight457.40 g/mol
Exact Mass457.16
IUPAC Name3-benzyl-N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(O)CCCC1)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C20H31N3O.HI/c1-2-21-19(22-16-20(24)11-6-7-12-20)23-13-10-18(15-23)14-17-8-4-3-5-9-17;/h3-5,8-9,18,24H,2,6-7,10-16H2,1H3,(H,21,22);1H
InChIKeyDECJXDYBWWBYIP-UHFFFAOYSA-N
XLogP3.44
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 53.44
H-Bond Donors ≤ 52
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

3-benzyl-N-ethyl-N'-(2-hydroxyethyl)pyrrolidine-1-carboximidamide
CID 111991001
N-ethyl-N'-[(4-hydroxyoxan-4-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527420
3-benzyl-N'-[3-(dimethylamino)propyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725232
3-benzyl-N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111724928
3-benzyl-N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725422
4-benzyl-N'-(cyclopropylmethyl)-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111152565
3-benzyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111725115
N'-[2-(benzenesulfonyl)ethyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide
CID 111724557
N-[2-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111724549
3-benzyl-N'-(3-benzylsulfonylpropyl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725398
N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144259
3-benzyl-N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111724939

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-benzyl-N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111991240) is 3-benzyl-N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-benzyl-N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-benzyl-N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1(O)CCCC1)N1CCC(Cc2ccccc2)C1.I.
What is the InChIKey of 3-benzyl-N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is DECJXDYBWWBYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O.HI/c1-2-21-19(22-16-20(24)11-6-7-12-20)23-13-10-18(15-23)14-17-8-4-3-5-9-17;/h3-5,8-9,18,24H,2,6-7,10-16H2,1H3,(H,21,22);1H.
What are the key properties of 3-benzyl-N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
3-benzyl-N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 457.40 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111991240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).