1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide

C18H28IN3O — CID 111868399

IUPAC1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2OC)CC1)NCC1CC1.I
InChIInChI=1S/C18H27N3O.HI/c1-3-19-17(20-12-14-8-9-14)21-13-18(10-11-18)15-6-4-5-7-16(15)22-2;/h4-7,14H,3,8-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyIVXLSTPGOXMWTK-UHFFFAOYSA-N
MW429.35 g/mol
LogP3.31
Rot. Bonds7

About 1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide

1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide (PubChem CID 111868399) has the molecular formula C18H28IN3O and a molecular weight of 429.35 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide
PubChem CID111868399
Molecular FormulaC18H28IN3O
Molecular Weight429.35 g/mol
Exact Mass429.13
IUPAC Name1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2OC)CC1)NCC1CC1.I
InChIInChI=1S/C18H27N3O.HI/c1-3-19-17(20-12-14-8-9-14)21-13-18(10-11-18)15-6-4-5-7-16(15)22-2;/h4-7,14H,3,8-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyIVXLSTPGOXMWTK-UHFFFAOYSA-N
XLogP3.31
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 53.31
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-methoxyphenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110975350
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111693731
1-ethyl-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-3-prop-2-ynylguanidine
CID 111849179
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine
CID 110939240
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111143673
1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529083
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide
CID 111143201
1-(cyclopropylmethyl)-3-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]guanidine
CID 111869798
1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614566
1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111021603
1-(cyclopropylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111869800
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111650115

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide (CID 111868399) is 1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1(c2ccccc2OC)CC1)NCC1CC1.I.
What is the InChIKey of 1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide?
The InChIKey is IVXLSTPGOXMWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O.HI/c1-3-19-17(20-12-14-8-9-14)21-13-18(10-11-18)15-6-4-5-7-16(15)22-2;/h4-7,14H,3,8-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide?
1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide has a molecular weight of 429.35 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111868399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).