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

C15H25ClIN3O — CID 111545260

IUPAC1-butan-2-yl-2-[(4-chloro-2-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1OC)NC(C)CC.I
InChIInChI=1S/C15H24ClN3O.HI/c1-5-11(3)19-15(17-6-2)18-10-12-7-8-13(16)9-14(12)20-4;/h7-9,11H,5-6,10H2,1-4H3,(H2,17,18,19);1H
InChIKeyFHDONQQEDALDNZ-UHFFFAOYSA-N
MW425.74 g/mol
LogP3.82
Rot. Bonds6

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

1-butan-2-yl-2-[(4-chloro-2-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111545260) has the molecular formula C15H25ClIN3O and a molecular weight of 425.74 g/mol. Its IUPAC name is 1-butan-2-yl-2-[(4-chloro-2-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-2-[(4-chloro-2-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111545260
Molecular FormulaC15H25ClIN3O
Molecular Weight425.74 g/mol
Exact Mass425.07
IUPAC Name1-butan-2-yl-2-[(4-chloro-2-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1OC)NC(C)CC.I
InChIInChI=1S/C15H24ClN3O.HI/c1-5-11(3)19-15(17-6-2)18-10-12-7-8-13(16)9-14(12)20-4;/h7-9,11H,5-6,10H2,1-4H3,(H2,17,18,19);1H
InChIKeyFHDONQQEDALDNZ-UHFFFAOYSA-N
XLogP3.82
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.74
LogP ≤ 53.82
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-butan-2-yl-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110943269
1-butan-2-yl-2-[(3-chlorophenyl)methyl]-3-ethylguanidine
CID 110944638
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111237091
2-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111837961
2-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111835163
2-[(4-chloro-2-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111806766
1-butan-2-yl-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111492179
1-butan-2-yl-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 110945407
1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111319669
1-butan-2-yl-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide
CID 110945323
1-butan-2-yl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine
CID 110944670
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111237813

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[(4-chloro-2-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-2-[(4-chloro-2-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide (CID 111545260) is 1-butan-2-yl-2-[(4-chloro-2-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-2-[(4-chloro-2-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-2-[(4-chloro-2-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(Cl)cc1OC)NC(C)CC.I.
What is the InChIKey of 1-butan-2-yl-2-[(4-chloro-2-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is FHDONQQEDALDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O.HI/c1-5-11(3)19-15(17-6-2)18-10-12-7-8-13(16)9-14(12)20-4;/h7-9,11H,5-6,10H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-butan-2-yl-2-[(4-chloro-2-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
1-butan-2-yl-2-[(4-chloro-2-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 425.74 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[(4-chloro-2-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111545260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).