1-[(2-chloro-6-fluorophenyl)methyl]-3-[(2-hydroxycyclopentyl)methyl]-1,2-dimethylguanidine;hydroiodide

C16H24ClFIN3O — CID 119154795

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-3-[(2-hydroxycyclopentyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCC1CCCC1O)N(C)Cc1c(F)cccc1Cl.I
InChIInChI=1S/C16H23ClFN3O.HI/c1-19-16(20-9-11-5-3-8-15(11)22)21(2)10-12-13(17)6-4-7-14(12)18;/h4,6-7,11,15,22H,3,5,8-10H2,1-2H3,(H,19,20);1H
InChIKeyUTPKMTBPNALTEA-UHFFFAOYSA-N
MW455.74 g/mol
LogP3.27
Rot. Bonds4

About 1-[(2-chloro-6-fluorophenyl)methyl]-3-[(2-hydroxycyclopentyl)methyl]-1,2-dimethylguanidine;hydroiodide

1-[(2-chloro-6-fluorophenyl)methyl]-3-[(2-hydroxycyclopentyl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 119154795) has the molecular formula C16H24ClFIN3O and a molecular weight of 455.74 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-3-[(2-hydroxycyclopentyl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-3-[(2-hydroxycyclopentyl)methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID119154795
Molecular FormulaC16H24ClFIN3O
Molecular Weight455.74 g/mol
Exact Mass455.06
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-3-[(2-hydroxycyclopentyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCC1CCCC1O)N(C)Cc1c(F)cccc1Cl.I
InChIInChI=1S/C16H23ClFN3O.HI/c1-19-16(20-9-11-5-3-8-15(11)22)21(2)10-12-13(17)6-4-7-14(12)18;/h4,6-7,11,15,22H,3,5,8-10H2,1-2H3,(H,19,20);1H
InChIKeyUTPKMTBPNALTEA-UHFFFAOYSA-N
XLogP3.27
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.74
LogP ≤ 53.27
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-chlorophenyl)methyl]-3-[(2-hydroxycyclopentyl)methyl]-1,2-dimethylguanidine
CID 119154786
1-[(2-chloro-6-fluorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine
CID 119131674
3-[(2-hydroxycyclopentyl)methyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine
CID 119155099
1-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 119131639
1-(1-benzofuran-2-ylmethyl)-3-[(2-hydroxycyclopentyl)methyl]-1,2-dimethylguanidine
CID 119155081
1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 119131656
1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylimidazol-2-yl)methyl]guanidine
CID 119131664
1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine
CID 119131682
cis-(1S,2R)-2-[[(2,6-difluorophenyl)methyl-methylamino]methyl]cyclopentan-1-ol
CID 124515968
cis-(1R,2S)-2-[[(2,6-difluorophenyl)methyl-methylamino]methyl]cyclopentan-1-ol
CID 125136229
3-(2-chloro-6-fluorophenyl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77125023
2-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylcyclopentane-1-carboxamide;hydrochloride
CID 119682870

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-[(2-hydroxycyclopentyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-[(2-hydroxycyclopentyl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 119154795) is 1-[(2-chloro-6-fluorophenyl)methyl]-3-[(2-hydroxycyclopentyl)methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-3-[(2-hydroxycyclopentyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-3-[(2-hydroxycyclopentyl)methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(\NCC1CCCC1O)N(C)Cc1c(F)cccc1Cl.I.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-3-[(2-hydroxycyclopentyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is UTPKMTBPNALTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFN3O.HI/c1-19-16(20-9-11-5-3-8-15(11)22)21(2)10-12-13(17)6-4-7-14(12)18;/h4,6-7,11,15,22H,3,5,8-10H2,1-2H3,(H,19,20);1H.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-3-[(2-hydroxycyclopentyl)methyl]-1,2-dimethylguanidine;hydroiodide?
1-[(2-chloro-6-fluorophenyl)methyl]-3-[(2-hydroxycyclopentyl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 455.74 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-3-[(2-hydroxycyclopentyl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 119154795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).