2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1,1,3,3-tetramethylguanidine

C17H26ClN3 — CID 111081095

IUPAC2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1,1,3,3-tetramethylguanidine
SMILESCN(C)C(=NCC1(c2cccc(Cl)c2)CCCC1)N(C)C
InChIInChI=1S/C17H26ClN3/c1-20(2)16(21(3)4)19-13-17(10-5-6-11-17)14-8-7-9-15(18)12-14/h7-9,12H,5-6,10-11,13H2,1-4H3
InChIKeyUJHMWCOPNHUWDD-UHFFFAOYSA-N
MW307.87 g/mol
LogP3.63
Rot. Bonds3

About 2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1,1,3,3-tetramethylguanidine

2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1,1,3,3-tetramethylguanidine (PubChem CID 111081095) has the molecular formula C17H26ClN3 and a molecular weight of 307.87 g/mol. Its IUPAC name is 2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1,1,3,3-tetramethylguanidine.

Molecular Properties

Compound Name2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1,1,3,3-tetramethylguanidine
PubChem CID111081095
Molecular FormulaC17H26ClN3
Molecular Weight307.87 g/mol
Exact Mass307.18
IUPAC Name2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1,1,3,3-tetramethylguanidine
SMILESCN(C)C(=NCC1(c2cccc(Cl)c2)CCCC1)N(C)C
InChIInChI=1S/C17H26ClN3/c1-20(2)16(21(3)4)19-13-17(10-5-6-11-17)14-8-7-9-15(18)12-14/h7-9,12H,5-6,10-11,13H2,1-4H3
InChIKeyUJHMWCOPNHUWDD-UHFFFAOYSA-N
XLogP3.63
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111077400
2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111081100
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]guanidine
CID 110918050
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-cyclopentylguanidine;hydroiodide
CID 119148136
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111771965
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111640072
1-butyl-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111640337
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111818335
4-[[[N-[[1-(3-chlorophenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111872908
2-[3-(3-chlorophenyl)azepan-3-yl]ethanol
CID 19418633
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111963033
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179536

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1,1,3,3-tetramethylguanidine?
The IUPAC name of 2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1,1,3,3-tetramethylguanidine (CID 111081095) is 2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1,1,3,3-tetramethylguanidine.
What is the SMILES notation for 2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1,1,3,3-tetramethylguanidine?
The canonical SMILES for 2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1,1,3,3-tetramethylguanidine is CN(C)C(=NCC1(c2cccc(Cl)c2)CCCC1)N(C)C.
What is the InChIKey of 2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1,1,3,3-tetramethylguanidine?
The InChIKey is UJHMWCOPNHUWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3/c1-20(2)16(21(3)4)19-13-17(10-5-6-11-17)14-8-7-9-15(18)12-14/h7-9,12H,5-6,10-11,13H2,1-4H3.
What are the key properties of 2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1,1,3,3-tetramethylguanidine?
2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1,1,3,3-tetramethylguanidine has a molecular weight of 307.87 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1,1,3,3-tetramethylguanidine is sourced from PubChem (CID 111081095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).