1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide

C20H30IN3O2 — CID 110050833

IUPAC1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCC(C)N/C(=N/CC(O)c1cccc(C)c1)NCCc1ccco1.I
InChIInChI=1S/C20H29N3O2.HI/c1-4-16(3)23-20(21-11-10-18-9-6-12-25-18)22-14-19(24)17-8-5-7-15(2)13-17;/h5-9,12-13,16,19,24H,4,10-11,14H2,1-3H3,(H2,21,22,23);1H
InChIKeyZOBHTGKXZLUORV-UHFFFAOYSA-N
MW471.38 g/mol
LogP3.82
Rot. Bonds8

About 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide

1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 110050833) has the molecular formula C20H30IN3O2 and a molecular weight of 471.38 g/mol. Its IUPAC name is 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide
PubChem CID110050833
Molecular FormulaC20H30IN3O2
Molecular Weight471.38 g/mol
Exact Mass471.14
IUPAC Name1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCC(C)N/C(=N/CC(O)c1cccc(C)c1)NCCc1ccco1.I
InChIInChI=1S/C20H29N3O2.HI/c1-4-16(3)23-20(21-11-10-18-9-6-12-25-18)22-14-19(24)17-8-5-7-15(2)13-17;/h5-9,12-13,16,19,24H,4,10-11,14H2,1-3H3,(H2,21,22,23);1H
InChIKeyZOBHTGKXZLUORV-UHFFFAOYSA-N
XLogP3.82
TPSA69.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 53.82
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'}

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Related Compounds

1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)guanidine
CID 111491446
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111841887
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 110945378
1-butan-2-yl-2-[(3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111842327
1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-phenylethyl)-3-propylguanidine
CID 111981601
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine
CID 110050472
1-butan-2-yl-2-(cyclopropylmethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111842137
1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110051567
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111660023
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111492144
1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 110057616
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-piperidin-1-ylethyl)guanidine
CID 111842106

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide (CID 110050833) is 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide is CCC(C)N/C(=N/CC(O)c1cccc(C)c1)NCCc1ccco1.I.
What is the InChIKey of 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is ZOBHTGKXZLUORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2.HI/c1-4-16(3)23-20(21-11-10-18-9-6-12-25-18)22-14-19(24)17-8-5-7-15(2)13-17;/h5-9,12-13,16,19,24H,4,10-11,14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 471.38 g/mol, XLogP of 3.82, 8 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-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110050833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).