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

C20H33IN4O — CID 109411046

IUPAC1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CO)c1ccccc1)NCC1CCN(C2CC2)C1.I
InChIInChI=1S/C20H32N4O.HI/c1-2-21-20(22-12-16-10-11-24(14-16)19-8-9-19)23-13-18(15-25)17-6-4-3-5-7-17;/h3-7,16,18-19,25H,2,8-15H2,1H3,(H2,21,22,23);1H
InChIKeyPELFTZVHGYCMQQ-UHFFFAOYSA-N
MW472.42 g/mol
LogP2.42
Rot. Bonds8

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

1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide (PubChem CID 109411046) has the molecular formula C20H33IN4O and a molecular weight of 472.42 g/mol. Its IUPAC name is 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
PubChem CID109411046
Molecular FormulaC20H33IN4O
Molecular Weight472.42 g/mol
Exact Mass472.17
IUPAC Name1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CO)c1ccccc1)NCC1CCN(C2CC2)C1.I
InChIInChI=1S/C20H32N4O.HI/c1-2-21-20(22-12-16-10-11-24(14-16)19-8-9-19)23-13-18(15-25)17-6-4-3-5-7-17;/h3-7,16,18-19,25H,2,8-15H2,1H3,(H2,21,22,23);1H
InChIKeyPELFTZVHGYCMQQ-UHFFFAOYSA-N
XLogP2.42
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 52.42
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-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111325959
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine
CID 111659164
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(4-methylphenyl)propyl]guanidine
CID 111621772
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109409526
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
CID 109409785
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679055
1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109409399
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(4-fluorophenoxy)propyl]guanidine
CID 111677812
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109408451
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(oxolan-2-ylmethyl)guanidine
CID 109410345
2-[(4-chlorophenyl)methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111131773
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111243885

Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide (CID 109411046) is 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(CO)c1ccccc1)NCC1CCN(C2CC2)C1.I.
What is the InChIKey of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is PELFTZVHGYCMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.HI/c1-2-21-20(22-12-16-10-11-24(14-16)19-8-9-19)23-13-18(15-25)17-6-4-3-5-7-17;/h3-7,16,18-19,25H,2,8-15H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 472.42 g/mol, XLogP of 2.42, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109411046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).