1-ethyl-3-(1-methoxypropan-2-yl)-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide

C18H30IN3O — CID 111237922

IUPAC1-ethyl-3-(1-methoxypropan-2-yl)-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2C)CC1)NC(C)COC.I
InChIInChI=1S/C18H29N3O.HI/c1-5-19-17(21-15(3)12-22-4)20-13-18(10-11-18)16-9-7-6-8-14(16)2;/h6-9,15H,5,10-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyKRQVVAGPFHCMOI-UHFFFAOYSA-N
MW431.36 g/mol
LogP3.23
Rot. Bonds7

About 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide

1-ethyl-3-(1-methoxypropan-2-yl)-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide (PubChem CID 111237922) has the molecular formula C18H30IN3O and a molecular weight of 431.36 g/mol. Its IUPAC name is 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(1-methoxypropan-2-yl)-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide
PubChem CID111237922
Molecular FormulaC18H30IN3O
Molecular Weight431.36 g/mol
Exact Mass431.14
IUPAC Name1-ethyl-3-(1-methoxypropan-2-yl)-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2C)CC1)NC(C)COC.I
InChIInChI=1S/C18H29N3O.HI/c1-5-19-17(21-15(3)12-22-4)20-13-18(10-11-18)16-9-7-6-8-14(16)2;/h6-9,15H,5,10-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyKRQVVAGPFHCMOI-UHFFFAOYSA-N
XLogP3.23
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2-fluorophenyl)cyclopropyl]methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111794246
1-ethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-propan-2-ylguanidine
CID 111125690
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 110941791
1-ethyl-3-(2-methoxyethyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110939501
1-ethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343948
1-ethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474960
1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111965602
2-benzyl-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236133
1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110975350
1-ethyl-3-(1-methoxypropan-2-yl)-2-(2-phenylpropyl)guanidine
CID 111236665
ethyl 4-[[N-ethyl-N'-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111330173
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(2,4,6-trimethylphenyl)methyl]guanidine;hydroiodide
CID 111235058

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide (CID 111237922) is 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1(c2ccccc2C)CC1)NC(C)COC.I.
What is the InChIKey of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide?
The InChIKey is KRQVVAGPFHCMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O.HI/c1-5-19-17(21-15(3)12-22-4)20-13-18(10-11-18)16-9-7-6-8-14(16)2;/h6-9,15H,5,10-13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide has a molecular weight of 431.36 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111237922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).