1-butan-2-yl-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide

C15H26IN3O2 — CID 110943269

IUPAC1-butan-2-yl-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)NC(C)CC.I
InChIInChI=1S/C15H25N3O2.HI/c1-5-11(3)18-15(16-6-2)17-10-12-7-8-14(20-4)13(19)9-12;/h7-9,11,19H,5-6,10H2,1-4H3,(H2,16,17,18);1H
InChIKeyOCJXOKLKNHGVRU-UHFFFAOYSA-N
MW407.30 g/mol
LogP2.87
Rot. Bonds6

About 1-butan-2-yl-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide

1-butan-2-yl-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 110943269) has the molecular formula C15H26IN3O2 and a molecular weight of 407.30 g/mol. Its IUPAC name is 1-butan-2-yl-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID110943269
Molecular FormulaC15H26IN3O2
Molecular Weight407.30 g/mol
Exact Mass407.11
IUPAC Name1-butan-2-yl-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)NC(C)CC.I
InChIInChI=1S/C15H25N3O2.HI/c1-5-11(3)18-15(16-6-2)17-10-12-7-8-14(20-4)13(19)9-12;/h7-9,11,19H,5-6,10H2,1-4H3,(H2,16,17,18);1H
InChIKeyOCJXOKLKNHGVRU-UHFFFAOYSA-N
XLogP2.87
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 52.87
H-Bond Donors ≤ 53
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'}

Analyze 1-butan-2-yl-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111386334
1-butan-2-yl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine
CID 110944670
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235713
1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111234842
1-butan-2-yl-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 110943354
1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
CID 111232439
1-butan-2-yl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 110945837
1-butan-2-yl-2-[(4-chloro-2-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111545260
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000326
1-ethyl-3-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376461
1-butan-2-yl-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 110946251
1-butan-2-yl-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine
CID 110943262

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 110943269) is 1-butan-2-yl-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(O)c1)NC(C)CC.I.
What is the InChIKey of 1-butan-2-yl-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is OCJXOKLKNHGVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2.HI/c1-5-11(3)18-15(16-6-2)17-10-12-7-8-14(20-4)13(19)9-12;/h7-9,11,19H,5-6,10H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 1-butan-2-yl-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide?
1-butan-2-yl-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 407.30 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110943269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).