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

C16H25ClIN3 — CID 111868661

IUPAC1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1CC1)NCC(C)(C)c1cccc(Cl)c1.I
InChIInChI=1S/C16H24ClN3.HI/c1-16(2,13-5-4-6-14(17)9-13)11-20-15(18-3)19-10-12-7-8-12;/h4-6,9,12H,7-8,10-11H2,1-3H3,(H2,18,19,20);1H
InChIKeyNKSXCFLHZLFVID-UHFFFAOYSA-N
MW421.75 g/mol
LogP3.81
Rot. Bonds5

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

1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide (PubChem CID 111868661) has the molecular formula C16H25ClIN3 and a molecular weight of 421.75 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
PubChem CID111868661
Molecular FormulaC16H25ClIN3
Molecular Weight421.75 g/mol
Exact Mass421.08
IUPAC Name1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1CC1)NCC(C)(C)c1cccc(Cl)c1.I
InChIInChI=1S/C16H24ClN3.HI/c1-16(2,13-5-4-6-14(17)9-13)11-20-15(18-3)19-10-12-7-8-12;/h4-6,9,12H,7-8,10-11H2,1-3H3,(H2,18,19,20);1H
InChIKeyNKSXCFLHZLFVID-UHFFFAOYSA-N
XLogP3.81
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.75
LogP ≤ 53.81
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-[2-(3-chlorophenyl)-2-methylpropyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111223376
1-[2-(3-chlorophenyl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642021
1-[2-(3-chlorophenyl)-2-methylpropyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472332
1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111140590
1-(cyclopropylmethyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine
CID 111868638
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111625373
1-(cyclopropylmethyl)-3-(2,2-dimethyl-3-phenylpropyl)-2-methylguanidine;hydroiodide
CID 111619045
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111358637
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine
CID 111625092
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111867858
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111947898
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111624709

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide (CID 111868661) is 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide is C/N=C(\NCC1CC1)NCC(C)(C)c1cccc(Cl)c1.I.
What is the InChIKey of 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide?
The InChIKey is NKSXCFLHZLFVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3.HI/c1-16(2,13-5-4-6-14(17)9-13)11-20-15(18-3)19-10-12-7-8-12;/h4-6,9,12H,7-8,10-11H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide?
1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide has a molecular weight of 421.75 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111868661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).