1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C16H34IN5O — CID 110973048

IUPAC1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN1C)NCCCN1CCOCC1.I
InChIInChI=1S/C16H33N5O.HI/c1-3-17-16(19-14-15-6-4-8-20(15)2)18-7-5-9-21-10-12-22-13-11-21;/h15H,3-14H2,1-2H3,(H2,17,18,19);1H
InChIKeyWJFHHXMTBVDFPI-UHFFFAOYSA-N
MW439.39 g/mol
LogP0.98
Rot. Bonds7

About 1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 110973048) has the molecular formula C16H34IN5O and a molecular weight of 439.39 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID110973048
Molecular FormulaC16H34IN5O
Molecular Weight439.39 g/mol
Exact Mass439.18
IUPAC Name1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN1C)NCCCN1CCOCC1.I
InChIInChI=1S/C16H33N5O.HI/c1-3-17-16(19-14-15-6-4-8-20(15)2)18-7-5-9-21-10-12-22-13-11-21;/h15H,3-14H2,1-2H3,(H2,17,18,19);1H
InChIKeyWJFHHXMTBVDFPI-UHFFFAOYSA-N
XLogP0.98
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(cyclopropylmethyl)-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111870289
1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971773
1-ethyl-3-(3-methoxypropyl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 110976863
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111547706
1-ethyl-2-[(3-methylcyclohexyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971650
1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409828
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111261264
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111247458
1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-phenylpropyl)guanidine
CID 111198962
1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188328
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 110972517
1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387195

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 110973048) is 1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC1CCCN1C)NCCCN1CCOCC1.I.
What is the InChIKey of 1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is WJFHHXMTBVDFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O.HI/c1-3-17-16(19-14-15-6-4-8-20(15)2)18-7-5-9-21-10-12-22-13-11-21;/h15H,3-14H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 439.39 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 110973048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).