1-butyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide

C23H34IN3O3 — CID 111066672

IUPAC1-butyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\Cc1ccc(OCCO)c(OC)c1)NCc1ccc(C)cc1.I
InChIInChI=1S/C23H33N3O3.HI/c1-4-5-12-24-23(25-16-19-8-6-18(2)7-9-19)26-17-20-10-11-21(29-14-13-27)22(15-20)28-3;/h6-11,15,27H,4-5,12-14,16-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyLQNKVQKZZBCPBQ-UHFFFAOYSA-N
MW527.45 g/mol
LogP4.03
Rot. Bonds11

About 1-butyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide

1-butyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111066672) has the molecular formula C23H34IN3O3 and a molecular weight of 527.45 g/mol. Its IUPAC name is 1-butyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111066672
Molecular FormulaC23H34IN3O3
Molecular Weight527.45 g/mol
Exact Mass527.16
IUPAC Name1-butyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\Cc1ccc(OCCO)c(OC)c1)NCc1ccc(C)cc1.I
InChIInChI=1S/C23H33N3O3.HI/c1-4-5-12-24-23(25-16-19-8-6-18(2)7-9-19)26-17-20-10-11-21(29-14-13-27)22(15-20)28-3;/h6-11,15,27H,4-5,12-14,16-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyLQNKVQKZZBCPBQ-UHFFFAOYSA-N
XLogP4.03
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.45
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243541
1-ethyl-3-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine
CID 111231089
1-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111149626
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-propylguanidine
CID 111228307
1-butyl-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111151812
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine
CID 111390471
1-butyl-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
CID 111152158
2-[[N-butyl-N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111200525
1-ethyl-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267183
1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110953555
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111201824
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111088338

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide (CID 111066672) is 1-butyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide is CCCCN/C(=N\Cc1ccc(OCCO)c(OC)c1)NCc1ccc(C)cc1.I.
What is the InChIKey of 1-butyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is LQNKVQKZZBCPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3.HI/c1-4-5-12-24-23(25-16-19-8-6-18(2)7-9-19)26-17-20-10-11-21(29-14-13-27)22(15-20)28-3;/h6-11,15,27H,4-5,12-14,16-17H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-butyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
1-butyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 527.45 g/mol, XLogP of 4.03, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111066672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).