N-ethyl-N'-[(4-hydroxyoxan-4-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

C21H34IN3O3 — CID 111527420

IUPACN-ethyl-N'-[(4-hydroxyoxan-4-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(O)CCOCC1)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C21H33N3O3.HI/c1-2-22-20(23-17-21(25)9-12-26-13-10-21)24-11-8-19(14-24)16-27-15-18-6-4-3-5-7-18;/h3-7,19,25H,2,8-17H2,1H3,(H,22,23);1H
InChIKeyGEBAWTZSHKFUDB-UHFFFAOYSA-N
MW503.43 g/mol
LogP2.65
Rot. Bonds7

About N-ethyl-N'-[(4-hydroxyoxan-4-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[(4-hydroxyoxan-4-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111527420) has the molecular formula C21H34IN3O3 and a molecular weight of 503.43 g/mol. Its IUPAC name is N-ethyl-N'-[(4-hydroxyoxan-4-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(4-hydroxyoxan-4-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111527420
Molecular FormulaC21H34IN3O3
Molecular Weight503.43 g/mol
Exact Mass503.16
IUPAC NameN-ethyl-N'-[(4-hydroxyoxan-4-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(O)CCOCC1)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C21H33N3O3.HI/c1-2-22-20(23-17-21(25)9-12-26-13-10-21)24-11-8-19(14-24)16-27-15-18-6-4-3-5-7-18;/h3-7,19,25H,2,8-17H2,1H3,(H,22,23);1H
InChIKeyGEBAWTZSHKFUDB-UHFFFAOYSA-N
XLogP2.65
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.43
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
3-benzyl-N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111991240
N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527416
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526110
N'-(3,3-dimethylbutyl)-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526647
N'-[3-(dimethylamino)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526979
2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111527002
N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526031
N-ethyl-3-(phenylmethoxymethyl)-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide
CID 111985283
2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111526660
N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526996
N-ethyl-3-(phenylmethoxymethyl)-N'-[(2,4,6-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111527344

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(4-hydroxyoxan-4-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(4-hydroxyoxan-4-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111527420) is N-ethyl-N'-[(4-hydroxyoxan-4-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(4-hydroxyoxan-4-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(4-hydroxyoxan-4-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1(O)CCOCC1)N1CCC(COCc2ccccc2)C1.I.
What is the InChIKey of N-ethyl-N'-[(4-hydroxyoxan-4-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is GEBAWTZSHKFUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3.HI/c1-2-22-20(23-17-21(25)9-12-26-13-10-21)24-11-8-19(14-24)16-27-15-18-6-4-3-5-7-18;/h3-7,19,25H,2,8-17H2,1H3,(H,22,23);1H.
What are the key properties of N-ethyl-N'-[(4-hydroxyoxan-4-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(4-hydroxyoxan-4-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 503.43 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(4-hydroxyoxan-4-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111527420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).