1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide

C19H33IN4O — CID 111664989

IUPAC1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN1CC)NCCC(O)c1ccccc1.I
InChIInChI=1S/C19H32N4O.HI/c1-3-20-19(22-15-17-11-8-14-23(17)4-2)21-13-12-18(24)16-9-6-5-7-10-16;/h5-7,9-10,17-18,24H,3-4,8,11-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyMPJNPXKMMFSKBU-UHFFFAOYSA-N
MW460.40 g/mol
LogP2.77
Rot. Bonds8

About 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide

1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111664989) has the molecular formula C19H33IN4O and a molecular weight of 460.40 g/mol. Its IUPAC name is 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
PubChem CID111664989
Molecular FormulaC19H33IN4O
Molecular Weight460.40 g/mol
Exact Mass460.17
IUPAC Name1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN1CC)NCCC(O)c1ccccc1.I
InChIInChI=1S/C19H32N4O.HI/c1-3-20-19(22-15-17-11-8-14-23(17)4-2)21-13-12-18(24)16-9-6-5-7-10-16;/h5-7,9-10,17-18,24H,3-4,8,11-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyMPJNPXKMMFSKBU-UHFFFAOYSA-N
XLogP2.77
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 52.77
H-Bond Donors ≤ 53
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-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111133997
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111665311
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111665198
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine
CID 111985241
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909171
4-chloro-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111260458
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-pyrazol-1-ylethyl)guanidine
CID 111263073
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-phenylcyclopropyl)guanidine
CID 111262495
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111965632
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111986358
3-bromo-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111262054
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-propylguanidine
CID 111665374

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide (CID 111664989) is 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\CC1CCCN1CC)NCCC(O)c1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
The InChIKey is MPJNPXKMMFSKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O.HI/c1-3-20-19(22-15-17-11-8-14-23(17)4-2)21-13-12-18(24)16-9-6-5-7-10-16;/h5-7,9-10,17-18,24H,3-4,8,11-15H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 460.40 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111664989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).