2-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1,1-diethylguanidine;hydroiodide

C16H25ClIN3 — CID 111098218

IUPAC2-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CC1(c2ccc(Cl)cc2)CCC1.I
InChIInChI=1S/C16H24ClN3.HI/c1-3-20(4-2)15(18)19-12-16(10-5-11-16)13-6-8-14(17)9-7-13;/h6-9H,3-5,10-12H2,1-2H3,(H2,18,19);1H
InChIKeyDBVPIGQCROCXIW-UHFFFAOYSA-N
MW421.75 g/mol
LogP4.04
Rot. Bonds5

About 2-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1,1-diethylguanidine;hydroiodide

2-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1,1-diethylguanidine;hydroiodide (PubChem CID 111098218) has the molecular formula C16H25ClIN3 and a molecular weight of 421.75 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1,1-diethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1,1-diethylguanidine;hydroiodide
PubChem CID111098218
Molecular FormulaC16H25ClIN3
Molecular Weight421.75 g/mol
Exact Mass421.08
IUPAC Name2-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CC1(c2ccc(Cl)cc2)CCC1.I
InChIInChI=1S/C16H24ClN3.HI/c1-3-20(4-2)15(18)19-12-16(10-5-11-16)13-6-8-14(17)9-7-13;/h6-9H,3-5,10-12H2,1-2H3,(H2,18,19);1H
InChIKeyDBVPIGQCROCXIW-UHFFFAOYSA-N
XLogP4.04
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.75
LogP ≤ 54.04
H-Bond Donors ≤ 51
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

2-[[1-(4-chlorophenyl)cyclobutyl]methyl]guanidine
CID 110935297
2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
CID 110030573
2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1-diethylguanidine
CID 111077393
2-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111098220
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1,1-diethylguanidine;hydroiodide
CID 111097268
2-[[1-(4-chlorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 110935474
1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111081287
1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111820806
1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111081288
1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine;hydroiodide
CID 111083320
2-[(4-chlorophenyl)methyl]-1,1-diethylguanidine;hydroiodide
CID 111022759
2-[1-(4-chlorophenyl)cyclopentyl]-N,N-diethylacetamide
CID 139928433

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1,1-diethylguanidine;hydroiodide?
The IUPAC name of 2-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1,1-diethylguanidine;hydroiodide (CID 111098218) is 2-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1,1-diethylguanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1,1-diethylguanidine;hydroiodide?
The canonical SMILES for 2-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1,1-diethylguanidine;hydroiodide is CCN(CC)/C(N)=N/CC1(c2ccc(Cl)cc2)CCC1.I.
What is the InChIKey of 2-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1,1-diethylguanidine;hydroiodide?
The InChIKey is DBVPIGQCROCXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3.HI/c1-3-20(4-2)15(18)19-12-16(10-5-11-16)13-6-8-14(17)9-7-13;/h6-9H,3-5,10-12H2,1-2H3,(H2,18,19);1H.
What are the key properties of 2-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1,1-diethylguanidine;hydroiodide?
2-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1,1-diethylguanidine;hydroiodide has a molecular weight of 421.75 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1,1-diethylguanidine;hydroiodide is sourced from PubChem (CID 111098218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).