N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide

C16H32IN3O — CID 111994848

IUPACN-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(O)CCCCC1)N1CCC(C)(C)C1.I
InChIInChI=1S/C16H31N3O.HI/c1-4-17-14(19-11-10-15(2,3)13-19)18-12-16(20)8-6-5-7-9-16;/h20H,4-13H2,1-3H3,(H,17,18);1H
InChIKeyKYFLDFDNGBAEKW-UHFFFAOYSA-N
MW409.36 g/mol
LogP3.00
Rot. Bonds3

About N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111994848) has the molecular formula C16H32IN3O and a molecular weight of 409.36 g/mol. Its IUPAC name is N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111994848
Molecular FormulaC16H32IN3O
Molecular Weight409.36 g/mol
Exact Mass409.16
IUPAC NameN-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(O)CCCCC1)N1CCC(C)(C)C1.I
InChIInChI=1S/C16H31N3O.HI/c1-4-17-14(19-11-10-15(2,3)13-19)18-12-16(20)8-6-5-7-9-16;/h20H,4-13H2,1-3H3,(H,17,18);1H
InChIKeyKYFLDFDNGBAEKW-UHFFFAOYSA-N
XLogP3.00
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 53.00
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

N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111995001
N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide
CID 119152849
N-ethyl-N'-[(1-hydroxycyclobutyl)methyl]pyrrolidine-1-carboximidamide
CID 111546529
N-ethyl-3,3-dimethyl-N'-(2-piperidin-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740359
N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144259
N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]-4-methylpiperidine-1-carboximidamide
CID 111210249
N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-2-oxa-8-azaspiro[5.5]undecane-8-carboximidamide
CID 119152451
N-ethyl-N'-(2-methoxyethyl)-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739561
N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]-4-(2-methylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111326971
N,2-diethyl-N'-[(1-hydroxycyclohexyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109486773
N'-[2-(diethylamino)ethyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111740404
methyl 3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111739881

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide (CID 111994848) is N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1(O)CCCCC1)N1CCC(C)(C)C1.I.
What is the InChIKey of N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is KYFLDFDNGBAEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O.HI/c1-4-17-14(19-11-10-15(2,3)13-19)18-12-16(20)8-6-5-7-9-16;/h20H,4-13H2,1-3H3,(H,17,18);1H.
What are the key properties of N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 409.36 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111994848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).