1-(cyclopropylmethyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide

C17H28IN3O — CID 111867923

IUPAC1-(cyclopropylmethyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC(C)C)cc1)NCC1CC1.I
InChIInChI=1S/C17H27N3O.HI/c1-4-18-17(19-11-14-5-6-14)20-12-15-7-9-16(10-8-15)21-13(2)3;/h7-10,13-14H,4-6,11-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyJEBHSTSAJIOYMN-UHFFFAOYSA-N
MW417.34 g/mol
LogP3.56
Rot. Bonds7

About 1-(cyclopropylmethyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide

1-(cyclopropylmethyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111867923) has the molecular formula C17H28IN3O and a molecular weight of 417.34 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111867923
Molecular FormulaC17H28IN3O
Molecular Weight417.34 g/mol
Exact Mass417.13
IUPAC Name1-(cyclopropylmethyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC(C)C)cc1)NCC1CC1.I
InChIInChI=1S/C17H27N3O.HI/c1-4-18-17(19-11-14-5-6-14)20-12-15-7-9-16(10-8-15)21-13(2)3;/h7-10,13-14H,4-6,11-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyJEBHSTSAJIOYMN-UHFFFAOYSA-N
XLogP3.56
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.56
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-(cyclopropylmethyl)-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111870307
1-(cyclopropylmethyl)-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111870718
1-(cyclopropylmethyl)-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111867535
1-(cyclopropylmethyl)-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111870719
1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472590
1-(cyclopropylmethyl)-3-ethyl-2-[(6-methoxynaphthalen-2-yl)methyl]guanidine
CID 111870192
4-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111870648
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111716613
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111713100
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111664233
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111523152
1-(cyclopropylmethyl)-3-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111870312

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclopropylmethyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide (CID 111867923) is 1-(cyclopropylmethyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclopropylmethyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC(C)C)cc1)NCC1CC1.I.
What is the InChIKey of 1-(cyclopropylmethyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is JEBHSTSAJIOYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O.HI/c1-4-18-17(19-11-14-5-6-14)20-12-15-7-9-16(10-8-15)21-13(2)3;/h7-10,13-14H,4-6,11-12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-(cyclopropylmethyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide?
1-(cyclopropylmethyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 417.34 g/mol, XLogP of 3.56, 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-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111867923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).