2-[(2-chlorophenyl)methyl]-1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethylguanidine;hydroiodide

C17H28ClIN4 — CID 111175288

IUPAC2-[(2-chlorophenyl)methyl]-1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCCN(CC)C1CC1.I
InChIInChI=1S/C17H27ClN4.HI/c1-3-19-17(20-11-12-22(4-2)15-9-10-15)21-13-14-7-5-6-8-16(14)18;/h5-8,15H,3-4,9-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyYIXROYHKYWSAAS-UHFFFAOYSA-N
MW450.80 g/mol
LogP3.50
Rot. Bonds8

About 2-[(2-chlorophenyl)methyl]-1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethylguanidine;hydroiodide

2-[(2-chlorophenyl)methyl]-1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111175288) has the molecular formula C17H28ClIN4 and a molecular weight of 450.80 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethylguanidine;hydroiodide
PubChem CID111175288
Molecular FormulaC17H28ClIN4
Molecular Weight450.80 g/mol
Exact Mass450.10
IUPAC Name2-[(2-chlorophenyl)methyl]-1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCCN(CC)C1CC1.I
InChIInChI=1S/C17H27ClN4.HI/c1-3-19-17(20-11-12-22(4-2)15-9-10-15)21-13-14-7-5-6-8-16(14)18;/h5-8,15H,3-4,9-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyYIXROYHKYWSAAS-UHFFFAOYSA-N
XLogP3.50
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.80
LogP ≤ 53.50
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-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111360467
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111881642
2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110924859
2-[(2-chlorophenyl)methyl]-1-[2-[cyclopropyl(methyl)amino]propyl]-3-ethylguanidine;hydroiodide
CID 111174848
2-[(2-chlorophenyl)methyl]-1-[2-[cyclopropyl(methyl)amino]propyl]-3-ethylguanidine
CID 111174849
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine
CID 111175303
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111199136
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851951
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 111175257
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide
CID 111949308
3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylpropanamide;hydroiodide
CID 111174586
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
CID 111835464

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethylguanidine;hydroiodide (CID 111175288) is 2-[(2-chlorophenyl)methyl]-1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccccc1Cl)NCCN(CC)C1CC1.I.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is YIXROYHKYWSAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4.HI/c1-3-19-17(20-11-12-22(4-2)15-9-10-15)21-13-14-7-5-6-8-16(14)18;/h5-8,15H,3-4,9-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-[(2-chlorophenyl)methyl]-1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethylguanidine;hydroiodide?
2-[(2-chlorophenyl)methyl]-1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 450.80 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111175288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).