(3R)-N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide

C16H27IN4O — CID 111550497

IUPAC(3R)-N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N(C)C)cc1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C16H26N4O.HI/c1-4-17-16(20-10-9-15(21)12-20)18-11-13-5-7-14(8-6-13)19(2)3;/h5-8,15,21H,4,9-12H2,1-3H3,(H,17,18);1H/t15-;/m1./s1
InChIKeyYUKBZNUTMMLKQH-XFULWGLBSA-N
MW418.32 g/mol
LogP1.90
Rot. Bonds4

About (3R)-N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide

(3R)-N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111550497) has the molecular formula C16H27IN4O and a molecular weight of 418.32 g/mol. Its IUPAC name is (3R)-N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name(3R)-N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111550497
Molecular FormulaC16H27IN4O
Molecular Weight418.32 g/mol
Exact Mass418.12
IUPAC Name(3R)-N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N(C)C)cc1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C16H26N4O.HI/c1-4-17-16(20-10-9-15(21)12-20)18-11-13-5-7-14(8-6-13)19(2)3;/h5-8,15,21H,4,9-12H2,1-3H3,(H,17,18);1H/t15-;/m1./s1
InChIKeyYUKBZNUTMMLKQH-XFULWGLBSA-N
XLogP1.90
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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'-[(4-chlorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551016
4-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111550194
(3R)-N-ethyl-3-hydroxy-N'-[[4-(2-methoxyethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111551439
(3R)-N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551446
(3R)-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111549862
(3R)-N-ethyl-3-hydroxy-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550603
ethyl 1-[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994586
(3R)-N-ethyl-3-hydroxy-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111550930
(3R)-N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111549999
N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739545
ethyl 1-[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994587
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111143751

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of (3R)-N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide (CID 111550497) is (3R)-N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for (3R)-N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for (3R)-N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(N(C)C)cc1)N1CC[C@@H](O)C1.I.
What is the InChIKey of (3R)-N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is YUKBZNUTMMLKQH-XFULWGLBSA-N. The full InChI is InChI=1S/C16H26N4O.HI/c1-4-17-16(20-10-9-15(21)12-20)18-11-13-5-7-14(8-6-13)19(2)3;/h5-8,15,21H,4,9-12H2,1-3H3,(H,17,18);1H/t15-;/m1./s1.
What are the key properties of (3R)-N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
(3R)-N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 418.32 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111550497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).