1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide

C17H26IN5O — CID 111640765

IUPAC1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCC(C)c1ccc(OC)cc1)NCc1ccn[nH]1.I
InChIInChI=1S/C17H25N5O.HI/c1-13(14-4-6-16(23-3)7-5-14)8-10-19-17(18-2)20-12-15-9-11-21-22-15;/h4-7,9,11,13H,8,10,12H2,1-3H3,(H,21,22)(H2,18,19,20);1H
InChIKeyKBFCSPFTWIXUGI-UHFFFAOYSA-N
MW443.33 g/mol
LogP2.90
Rot. Bonds7

About 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide

1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (PubChem CID 111640765) has the molecular formula C17H26IN5O and a molecular weight of 443.33 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
PubChem CID111640765
Molecular FormulaC17H26IN5O
Molecular Weight443.33 g/mol
Exact Mass443.12
IUPAC Name1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCC(C)c1ccc(OC)cc1)NCc1ccn[nH]1.I
InChIInChI=1S/C17H25N5O.HI/c1-13(14-4-6-16(23-3)7-5-14)8-10-19-17(18-2)20-12-15-9-11-21-22-15;/h4-7,9,11,13H,8,10,12H2,1-3H3,(H,21,22)(H2,18,19,20);1H
InChIKeyKBFCSPFTWIXUGI-UHFFFAOYSA-N
XLogP2.90
TPSA74.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 52.90
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-[3-(4-methoxyphenyl)butyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 111640780
1-[[2-(methoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641366
1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641368
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111640931
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111641627
1-[(2,4-dimethoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111640740
1-[3-(cyclopropylmethoxy)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111641299
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111641471
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111640579
1-[[4-(dimethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111640574
1-[[3-(methoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111640845
1-[(3-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111640545

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (CID 111640765) is 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCC(C)c1ccc(OC)cc1)NCc1ccn[nH]1.I.
What is the InChIKey of 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The InChIKey is KBFCSPFTWIXUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O.HI/c1-13(14-4-6-16(23-3)7-5-14)8-10-19-17(18-2)20-12-15-9-11-21-22-15;/h4-7,9,11,13H,8,10,12H2,1-3H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide has a molecular weight of 443.33 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111640765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).