1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide

C20H32IN5O — CID 111710942

IUPAC1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnn(-c2ccccc2)c1)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C20H31N5O.HI/c1-6-21-19(23-14-18(26-5)20(2,3)4)22-12-16-13-24-25(15-16)17-10-8-7-9-11-17;/h7-11,13,15,18H,6,12,14H2,1-5H3,(H2,21,22,23);1H
InChIKeyISSCVLWNDFVFNY-UHFFFAOYSA-N
MW485.41 g/mol
LogP3.61
Rot. Bonds7

About 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111710942) has the molecular formula C20H32IN5O and a molecular weight of 485.41 g/mol. Its IUPAC name is 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111710942
Molecular FormulaC20H32IN5O
Molecular Weight485.41 g/mol
Exact Mass485.17
IUPAC Name1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnn(-c2ccccc2)c1)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C20H31N5O.HI/c1-6-21-19(23-14-18(26-5)20(2,3)4)22-12-16-13-24-25(15-16)17-10-8-7-9-11-17;/h7-11,13,15,18H,6,12,14H2,1-5H3,(H2,21,22,23);1H
InChIKeyISSCVLWNDFVFNY-UHFFFAOYSA-N
XLogP3.61
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1,3-diethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 75406975
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111710822
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111237176
1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
CID 111123785
1-ethyl-3-(2-phenylethyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111134041
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111718366
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111409947
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111934892
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111710964
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111709945
1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012813
1-ethyl-3-(furan-2-ylmethyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 110938804

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111710942) is 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cnn(-c2ccccc2)c1)NCC(OC)C(C)(C)C.I.
What is the InChIKey of 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is ISSCVLWNDFVFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O.HI/c1-6-21-19(23-14-18(26-5)20(2,3)4)22-12-16-13-24-25(15-16)17-10-8-7-9-11-17;/h7-11,13,15,18H,6,12,14H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 485.41 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111710942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).