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

C18H30IN3O2 — CID 109417385

IUPAC1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCCOCC1CC1.I
InChIInChI=1S/C18H29N3O2.HI/c1-3-19-17(20-11-12-23-13-15-9-10-15)21-14-18(2,22)16-7-5-4-6-8-16;/h4-8,15,22H,3,9-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyLTAAVZUTDCAQNT-UHFFFAOYSA-N
MW447.36 g/mol
LogP2.49
Rot. Bonds9

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

1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide (PubChem CID 109417385) has the molecular formula C18H30IN3O2 and a molecular weight of 447.36 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
PubChem CID109417385
Molecular FormulaC18H30IN3O2
Molecular Weight447.36 g/mol
Exact Mass447.14
IUPAC Name1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCCOCC1CC1.I
InChIInChI=1S/C18H29N3O2.HI/c1-3-19-17(20-11-12-23-13-15-9-10-15)21-14-18(2,22)16-7-5-4-6-8-16;/h4-8,15,22H,3,9-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyLTAAVZUTDCAQNT-UHFFFAOYSA-N
XLogP2.49
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 109417286
1,3-diethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 111335969
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine
CID 109417712
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418138
1-(cyclopropylmethyl)-3-ethyl-2-(2-methyl-2-phenylpropyl)guanidine
CID 111868436
tert-butyl N-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109418313
1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111764044
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948020
1-ethyl-3-(3-fluoropropyl)-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 109417596
N-cyclopentyl-3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 109418613
1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109417078
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide
CID 109417915

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide (CID 109417385) is 1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccccc1)NCCOCC1CC1.I.
What is the InChIKey of 1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is LTAAVZUTDCAQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2.HI/c1-3-19-17(20-11-12-23-13-15-9-10-15)21-14-18(2,22)16-7-5-4-6-8-16;/h4-8,15,22H,3,9-14H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 447.36 g/mol, XLogP of 2.49, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109417385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).