1-butan-2-yl-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide

C17H30IN3O — CID 110945323

IUPAC1-butan-2-yl-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccccc1OC)NC(C)CC.I
InChIInChI=1S/C17H29N3O.HI/c1-6-14(4)20-17(18-7-2)19-12-13(3)15-10-8-9-11-16(15)21-5;/h8-11,13-14H,6-7,12H2,1-5H3,(H2,18,19,20);1H
InChIKeyQQFZRQZTWJZBTP-UHFFFAOYSA-N
MW419.35 g/mol
LogP3.77
Rot. Bonds7

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

1-butan-2-yl-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide (PubChem CID 110945323) has the molecular formula C17H30IN3O and a molecular weight of 419.35 g/mol. Its IUPAC name is 1-butan-2-yl-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide
PubChem CID110945323
Molecular FormulaC17H30IN3O
Molecular Weight419.35 g/mol
Exact Mass419.14
IUPAC Name1-butan-2-yl-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccccc1OC)NC(C)CC.I
InChIInChI=1S/C17H29N3O.HI/c1-6-14(4)20-17(18-7-2)19-12-13(3)15-10-8-9-11-16(15)21-5;/h8-11,13-14H,6-7,12H2,1-5H3,(H2,18,19,20);1H
InChIKeyQQFZRQZTWJZBTP-UHFFFAOYSA-N
XLogP3.77
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 53.77
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-ethyl-2-[2-(2-methoxyphenyl)propyl]-3-propylguanidine;hydroiodide
CID 111225492
1-butan-2-yl-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine
CID 110945322
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111928297
2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine
CID 111125746
1-ethyl-2-[2-(2-methoxyphenyl)propyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111187223
1-butan-2-yl-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111545433
1-ethyl-3-(1-methoxypropan-2-yl)-2-(2-phenylpropyl)guanidine
CID 111236665
2-benzyl-1-ethyl-3-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide
CID 110954153
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine
CID 111270101
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine
CID 109494557
1-butan-2-yl-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110943269
1-butan-2-yl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine
CID 110944670

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide (CID 110945323) is 1-butan-2-yl-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)c1ccccc1OC)NC(C)CC.I.
What is the InChIKey of 1-butan-2-yl-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide?
The InChIKey is QQFZRQZTWJZBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O.HI/c1-6-14(4)20-17(18-7-2)19-12-13(3)15-10-8-9-11-16(15)21-5;/h8-11,13-14H,6-7,12H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-butan-2-yl-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide?
1-butan-2-yl-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide has a molecular weight of 419.35 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110945323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).