1-butan-2-yl-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C16H27ClIN3O2 — CID 110945665

IUPAC1-butan-2-yl-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCOc1c(Cl)cc(CN/C(=N/C)NC(C)CC)cc1OC.I
InChIInChI=1S/C16H26ClN3O2.HI/c1-6-11(3)20-16(18-4)19-10-12-8-13(17)15(22-7-2)14(9-12)21-5;/h8-9,11H,6-7,10H2,1-5H3,(H2,18,19,20);1H
InChIKeyUOFOAPUQVIEPHR-UHFFFAOYSA-N
MW455.77 g/mol
LogP3.83
Rot. Bonds7

About 1-butan-2-yl-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-butan-2-yl-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 110945665) has the molecular formula C16H27ClIN3O2 and a molecular weight of 455.77 g/mol. Its IUPAC name is 1-butan-2-yl-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID110945665
Molecular FormulaC16H27ClIN3O2
Molecular Weight455.77 g/mol
Exact Mass455.08
IUPAC Name1-butan-2-yl-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCOc1c(Cl)cc(CN/C(=N/C)NC(C)CC)cc1OC.I
InChIInChI=1S/C16H26ClN3O2.HI/c1-6-11(3)20-16(18-4)19-10-12-8-13(17)15(22-7-2)14(9-12)21-5;/h8-9,11H,6-7,10H2,1-5H3,(H2,18,19,20);1H
InChIKeyUOFOAPUQVIEPHR-UHFFFAOYSA-N
XLogP3.83
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.77
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942154
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940446
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110992226
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110982553
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111867290
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111683431
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110958920
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111215665
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111711285
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136029
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111864704
1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea
CID 166185875

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 110945665) is 1-butan-2-yl-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is CCOc1c(Cl)cc(CN/C(=N/C)NC(C)CC)cc1OC.I.
What is the InChIKey of 1-butan-2-yl-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is UOFOAPUQVIEPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O2.HI/c1-6-11(3)20-16(18-4)19-10-12-8-13(17)15(22-7-2)14(9-12)21-5;/h8-9,11H,6-7,10H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-butan-2-yl-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-butan-2-yl-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 455.77 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110945665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).