(3R)-N-ethyl-3-hydroxy-N'-(2-methyl-3-phenylmethoxypropyl)pyrrolidine-1-carboximidamide;hydroiodide

C18H30IN3O2 — CID 111550863

IUPAC(3R)-N-ethyl-3-hydroxy-N'-(2-methyl-3-phenylmethoxypropyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)COCc1ccccc1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C18H29N3O2.HI/c1-3-19-18(21-10-9-17(22)12-21)20-11-15(2)13-23-14-16-7-5-4-6-8-16;/h4-8,15,17,22H,3,9-14H2,1-2H3,(H,19,20);1H/t15?,17-;/m1./s1
InChIKeyZGQILQLKYHMCPG-PKESZJFOSA-N
MW447.36 g/mol
LogP2.49
Rot. Bonds7

About (3R)-N-ethyl-3-hydroxy-N'-(2-methyl-3-phenylmethoxypropyl)pyrrolidine-1-carboximidamide;hydroiodide

(3R)-N-ethyl-3-hydroxy-N'-(2-methyl-3-phenylmethoxypropyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111550863) has the molecular formula C18H30IN3O2 and a molecular weight of 447.36 g/mol. Its IUPAC name is (3R)-N-ethyl-3-hydroxy-N'-(2-methyl-3-phenylmethoxypropyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name(3R)-N-ethyl-3-hydroxy-N'-(2-methyl-3-phenylmethoxypropyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111550863
Molecular FormulaC18H30IN3O2
Molecular Weight447.36 g/mol
Exact Mass447.14
IUPAC Name(3R)-N-ethyl-3-hydroxy-N'-(2-methyl-3-phenylmethoxypropyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)COCc1ccccc1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C18H29N3O2.HI/c1-3-19-18(21-10-9-17(22)12-21)20-11-15(2)13-23-14-16-7-5-4-6-8-16;/h4-8,15,17,22H,3,9-14H2,1-2H3,(H,19,20);1H/t15?,17-;/m1./s1
InChIKeyZGQILQLKYHMCPG-PKESZJFOSA-N
XLogP2.49
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 52.49
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-3-hydroxy-N'-[[3-(phenylmethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111551273
(3R)-N-ethyl-3-hydroxy-N'-(2-phenylethyl)pyrrolidine-1-carboximidamide
CID 111551224
N-ethyl-N'-(2-methyl-3-phenylmethoxypropyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300290
(3R)-N-ethyl-3-hydroxy-N'-(3-phenylbutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111551447
1-ethyl-3-(4-hydroxycyclohexyl)-2-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111189172
(3R)-N'-(3,3-diphenylpropyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550547
(3R)-N-ethyl-3-hydroxy-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111550930
(3R)-N-ethyl-3-hydroxy-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111551107
(3R)-N'-[2-[benzyl(methyl)amino]ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550409
(3R)-N-ethyl-3-hydroxy-N'-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]pyrrolidine-1-carboximidamide
CID 111550656
4-benzyl-N-ethyl-N'-(3-hydroxy-2-methylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111152689
(3R)-N-ethyl-3-hydroxy-N'-(2-methyl-3-pyrrolidin-1-ylpropyl)pyrrolidine-1-carboximidamide
CID 111549702

Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-(2-methyl-3-phenylmethoxypropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-(2-methyl-3-phenylmethoxypropyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111550863) is (3R)-N-ethyl-3-hydroxy-N'-(2-methyl-3-phenylmethoxypropyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for (3R)-N-ethyl-3-hydroxy-N'-(2-methyl-3-phenylmethoxypropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for (3R)-N-ethyl-3-hydroxy-N'-(2-methyl-3-phenylmethoxypropyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(C)COCc1ccccc1)N1CC[C@@H](O)C1.I.
What is the InChIKey of (3R)-N-ethyl-3-hydroxy-N'-(2-methyl-3-phenylmethoxypropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is ZGQILQLKYHMCPG-PKESZJFOSA-N. The full InChI is InChI=1S/C18H29N3O2.HI/c1-3-19-18(21-10-9-17(22)12-21)20-11-15(2)13-23-14-16-7-5-4-6-8-16;/h4-8,15,17,22H,3,9-14H2,1-2H3,(H,19,20);1H/t15?,17-;/m1./s1.
What are the key properties of (3R)-N-ethyl-3-hydroxy-N'-(2-methyl-3-phenylmethoxypropyl)pyrrolidine-1-carboximidamide;hydroiodide?
(3R)-N-ethyl-3-hydroxy-N'-(2-methyl-3-phenylmethoxypropyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 447.36 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-ethyl-3-hydroxy-N'-(2-methyl-3-phenylmethoxypropyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111550863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).