2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

C20H29IN6O — CID 111413603

IUPAC2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCc1cnn(C)c1)NCc1ccc(N2CCCC2=O)cc1.I
InChIInChI=1S/C20H28N6O.HI/c1-21-20(22-11-3-5-17-14-24-25(2)15-17)23-13-16-7-9-18(10-8-16)26-12-4-6-19(26)27;/h7-10,14-15H,3-6,11-13H2,1-2H3,(H2,21,22,23);1H
InChIKeyYWSLTYZWUWSXKN-UHFFFAOYSA-N
MW496.40 g/mol
LogP2.46
Rot. Bonds7

About 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111413603) has the molecular formula C20H29IN6O and a molecular weight of 496.40 g/mol. Its IUPAC name is 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111413603
Molecular FormulaC20H29IN6O
Molecular Weight496.40 g/mol
Exact Mass496.14
IUPAC Name2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCc1cnn(C)c1)NCc1ccc(N2CCCC2=O)cc1.I
InChIInChI=1S/C20H28N6O.HI/c1-21-20(22-11-3-5-17-14-24-25(2)15-17)23-13-16-7-9-18(10-8-16)26-12-4-6-19(26)27;/h7-10,14-15H,3-6,11-13H2,1-2H3,(H2,21,22,23);1H
InChIKeyYWSLTYZWUWSXKN-UHFFFAOYSA-N
XLogP2.46
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butyl-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111151603
2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111413408
2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111414315
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412765
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111386763
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413047
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111279563
2-methyl-1-[2-(4-methylphenyl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111601627
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412766
methyl 5-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111414019
2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine
CID 111414112
N,N-dimethyl-4-[[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111873948

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111413603) is 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCCc1cnn(C)c1)NCc1ccc(N2CCCC2=O)cc1.I.
What is the InChIKey of 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is YWSLTYZWUWSXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O.HI/c1-21-20(22-11-3-5-17-14-24-25(2)15-17)23-13-16-7-9-18(10-8-16)26-12-4-6-19(26)27;/h7-10,14-15H,3-6,11-13H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 496.40 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111413603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).