(3R)-N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide

C15H31IN4O — CID 111551057

IUPAC(3R)-N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCCN(CC)C1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C15H30N4O.HI/c1-3-16-15(19-9-7-14(20)12-19)17-10-13-6-5-8-18(4-2)11-13;/h13-14,20H,3-12H2,1-2H3,(H,16,17);1H/t13?,14-;/m1./s1
InChIKeyLMERATPVOOCKSV-BAGZVPGASA-N
MW410.34 g/mol
LogP1.37
Rot. Bonds4

About (3R)-N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide

(3R)-N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111551057) has the molecular formula C15H31IN4O and a molecular weight of 410.34 g/mol. Its IUPAC name is (3R)-N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name(3R)-N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111551057
Molecular FormulaC15H31IN4O
Molecular Weight410.34 g/mol
Exact Mass410.15
IUPAC Name(3R)-N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCCN(CC)C1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C15H30N4O.HI/c1-3-16-15(19-9-7-14(20)12-19)17-10-13-6-5-8-18(4-2)11-13;/h13-14,20H,3-12H2,1-2H3,(H,16,17);1H/t13?,14-;/m1./s1
InChIKeyLMERATPVOOCKSV-BAGZVPGASA-N
XLogP1.37
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(3R)-N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-hydroxypyrrolidine-1-carboximidamide
CID 111551058
(3R)-N'-(cyclopropylmethyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111549681
N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723802
N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111145458
N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488567
(3R)-N-ethyl-3-hydroxy-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550055
N'-(cyclopropylmethyl)-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144379
N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165694
(3R)-N-ethyl-3-hydroxy-N'-(2-methyl-3-pyrrolidin-1-ylpropyl)pyrrolidine-1-carboximidamide
CID 111549702
N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480544
N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733879
ethyl 4-[N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164228

Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of (3R)-N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide (CID 111551057) is (3R)-N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for (3R)-N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for (3R)-N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1CCCN(CC)C1)N1CC[C@@H](O)C1.I.
What is the InChIKey of (3R)-N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is LMERATPVOOCKSV-BAGZVPGASA-N. The full InChI is InChI=1S/C15H30N4O.HI/c1-3-16-15(19-9-7-14(20)12-19)17-10-13-6-5-8-18(4-2)11-13;/h13-14,20H,3-12H2,1-2H3,(H,16,17);1H/t13?,14-;/m1./s1.
What are the key properties of (3R)-N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
(3R)-N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 410.34 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111551057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).