1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide

C21H31IN4O — CID 109417915

IUPAC1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCCN(C)c1ccccc1.I
InChIInChI=1S/C21H30N4O.HI/c1-4-22-20(23-15-16-25(3)19-13-9-6-10-14-19)24-17-21(2,26)18-11-7-5-8-12-18;/h5-14,26H,4,15-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyITVZMXURFXKHBI-UHFFFAOYSA-N
MW482.41 g/mol
LogP3.20
Rot. Bonds8

About 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide

1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide (PubChem CID 109417915) has the molecular formula C21H31IN4O and a molecular weight of 482.41 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide
PubChem CID109417915
Molecular FormulaC21H31IN4O
Molecular Weight482.41 g/mol
Exact Mass482.15
IUPAC Name1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCCN(C)c1ccccc1.I
InChIInChI=1S/C21H30N4O.HI/c1-4-22-20(23-15-16-25(3)19-13-9-6-10-14-19)24-17-21(2,26)18-11-7-5-8-12-18;/h5-14,26H,4,15-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyITVZMXURFXKHBI-UHFFFAOYSA-N
XLogP3.20
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 53.20
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-[2-(furan-2-yl)-2-hydroxypropyl]-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide
CID 111672355
1,3-diethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 111335969
2-butyl-1-ethyl-3-[2-(N-methylanilino)ethyl]guanidine
CID 111151774
1-ethyl-3-(3-fluoropropyl)-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 109417596
tert-butyl N-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109418313
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-(2-pyrazol-1-ylethyl)guanidine
CID 109418104
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418138
N-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 109417678
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 109417894
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111658021
tert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 109417667
1,3-diethyl-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 110924966

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide (CID 109417915) is 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccccc1)NCCN(C)c1ccccc1.I.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide?
The InChIKey is ITVZMXURFXKHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O.HI/c1-4-22-20(23-15-16-25(3)19-13-9-6-10-14-19)24-17-21(2,26)18-11-7-5-8-12-18;/h5-14,26H,4,15-17H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide?
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide has a molecular weight of 482.41 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109417915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).