1-(2-cyclopropylethyl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C20H33IN4O — CID 111604750

IUPAC1-(2-cyclopropylethyl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCC1CC1.I
InChIInChI=1S/C20H32N4O.HI/c1-2-21-20(22-10-9-17-7-8-17)23-15-18-5-3-4-6-19(18)16-24-11-13-25-14-12-24;/h3-6,17H,2,7-16H2,1H3,(H2,21,22,23);1H
InChIKeyHOLOFCKRTVQCDK-UHFFFAOYSA-N
MW472.42 g/mol
LogP2.99
Rot. Bonds8

About 1-(2-cyclopropylethyl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-(2-cyclopropylethyl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111604750) has the molecular formula C20H33IN4O and a molecular weight of 472.42 g/mol. Its IUPAC name is 1-(2-cyclopropylethyl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-cyclopropylethyl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111604750
Molecular FormulaC20H33IN4O
Molecular Weight472.42 g/mol
Exact Mass472.17
IUPAC Name1-(2-cyclopropylethyl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCC1CC1.I
InChIInChI=1S/C20H32N4O.HI/c1-2-21-20(22-10-9-17-7-8-17)23-15-18-5-3-4-6-19(18)16-24-11-13-25-14-12-24;/h3-6,17H,2,7-16H2,1H3,(H2,21,22,23);1H
InChIKeyHOLOFCKRTVQCDK-UHFFFAOYSA-N
XLogP2.99
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 52.99
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

1-butyl-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151367
1-tert-butyl-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110966606
N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111375164
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111755236
1-ethyl-3-(2-ethylsulfonylethyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375760
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374737
1-[2-[cyclopentyl(methyl)amino]ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111839338
1-(2-butoxyethyl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374885
1-ethyl-3-(3-methoxypropyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110975941
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111248849
1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111373892
1-[3-(diethylamino)propyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374891

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropylethyl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-cyclopropylethyl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111604750) is 1-(2-cyclopropylethyl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-cyclopropylethyl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-cyclopropylethyl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCC1CC1.I.
What is the InChIKey of 1-(2-cyclopropylethyl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is HOLOFCKRTVQCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.HI/c1-2-21-20(22-10-9-17-7-8-17)23-15-18-5-3-4-6-19(18)16-24-11-13-25-14-12-24;/h3-6,17H,2,7-16H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-(2-cyclopropylethyl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-(2-cyclopropylethyl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 472.42 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropylethyl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111604750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).