1-[2-(4-chlorophenyl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide

C14H21ClIN3 — CID 111196239

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(Cl)cc1)NCC1CC1.I
InChIInChI=1S/C14H20ClN3.HI/c1-16-14(18-10-12-2-3-12)17-9-8-11-4-6-13(15)7-5-11;/h4-7,12H,2-3,8-10H2,1H3,(H2,16,17,18);1H
InChIKeyRHAIXAWHKMAXRK-UHFFFAOYSA-N
MW393.70 g/mol
LogP3.08
Rot. Bonds5

About 1-[2-(4-chlorophenyl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide

1-[2-(4-chlorophenyl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide (PubChem CID 111196239) has the molecular formula C14H21ClIN3 and a molecular weight of 393.70 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
PubChem CID111196239
Molecular FormulaC14H21ClIN3
Molecular Weight393.70 g/mol
Exact Mass393.05
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(Cl)cc1)NCC1CC1.I
InChIInChI=1S/C14H20ClN3.HI/c1-16-14(18-10-12-2-3-12)17-9-8-11-4-6-13(15)7-5-11;/h4-7,12H,2-3,8-10H2,1H3,(H2,16,17,18);1H
InChIKeyRHAIXAWHKMAXRK-UHFFFAOYSA-N
XLogP3.08
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.70
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-methyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111868718
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111197320
1-[2-(4-chlorophenyl)ethyl]-2,3-dimethylguanidine;hydroiodide
CID 110914009
1-(cyclopropylmethyl)-2-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111867838
1-(cyclopropylmethyl)-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111868204
1-[3-(4-chlorophenyl)propyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111390889
1-[2-(4-chlorophenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111196507
2-[4-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111867456
1-[2-(4-methoxyphenyl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111171444
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111358637
1-[[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-2,3-dimethylguanidine
CID 21334585
1-[2-(4-chlorophenyl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111196783

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide (CID 111196239) is 1-[2-(4-chlorophenyl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide is C/N=C(/NCCc1ccc(Cl)cc1)NCC1CC1.I.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide?
The InChIKey is RHAIXAWHKMAXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3.HI/c1-16-14(18-10-12-2-3-12)17-9-8-11-4-6-13(15)7-5-11;/h4-7,12H,2-3,8-10H2,1H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide?
1-[2-(4-chlorophenyl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide has a molecular weight of 393.70 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111196239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).