2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide

C15H23ClIN3O — CID 111835464

IUPAC2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCC1(O)CCC1.I
InChIInChI=1S/C15H22ClN3O.HI/c1-2-17-14(19-11-15(20)8-5-9-15)18-10-12-6-3-4-7-13(12)16;/h3-4,6-7,20H,2,5,8-11H2,1H3,(H2,17,18,19);1H
InChIKeyGCBBKVGWZBWZSB-UHFFFAOYSA-N
MW423.73 g/mol
LogP2.93
Rot. Bonds5

About 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide

2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide (PubChem CID 111835464) has the molecular formula C15H23ClIN3O and a molecular weight of 423.73 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
PubChem CID111835464
Molecular FormulaC15H23ClIN3O
Molecular Weight423.73 g/mol
Exact Mass423.06
IUPAC Name2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCC1(O)CCC1.I
InChIInChI=1S/C15H22ClN3O.HI/c1-2-17-14(19-11-15(20)8-5-9-15)18-10-12-6-3-4-7-13(12)16;/h3-4,6-7,20H,2,5,8-11H2,1H3,(H2,17,18,19);1H
InChIKeyGCBBKVGWZBWZSB-UHFFFAOYSA-N
XLogP2.93
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.73
LogP ≤ 52.93
H-Bond Donors ≤ 53
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

2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110924859
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111998963
2-benzyl-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine
CID 110952204
2-[(2-chlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine
CID 111781582
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111231398
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111175417
1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111999558
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111998930
2-[(2-chlorophenyl)methyl]-1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethylguanidine;hydroiodide
CID 111175288
2-[(2-chlorophenyl)methyl]-1-[2-[cyclopropyl(methyl)amino]propyl]-3-ethylguanidine;hydroiodide
CID 111174848
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111989068
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
CID 111232420

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide (CID 111835464) is 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1Cl)NCC1(O)CCC1.I.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide?
The InChIKey is GCBBKVGWZBWZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O.HI/c1-2-17-14(19-11-15(20)8-5-9-15)18-10-12-6-3-4-7-13(12)16;/h3-4,6-7,20H,2,5,8-11H2,1H3,(H2,17,18,19);1H.
What are the key properties of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide?
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide has a molecular weight of 423.73 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111835464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).