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

C24H27IN4O — CID 111413883

IUPAC2-methyl-1-(naphthalen-1-ylmethyl)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(N2CCCC2=O)cc1)NCc1cccc2ccccc12.I
InChIInChI=1S/C24H26N4O.HI/c1-25-24(27-17-20-8-4-7-19-6-2-3-9-22(19)20)26-16-18-11-13-21(14-12-18)28-15-5-10-23(28)29;/h2-4,6-9,11-14H,5,10,15-17H2,1H3,(H2,25,26,27);1H
InChIKeyWWZHRRPCVCSPDJ-UHFFFAOYSA-N
MW514.41 g/mol
LogP4.45
Rot. Bonds5

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

2-methyl-1-(naphthalen-1-ylmethyl)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111413883) has the molecular formula C24H27IN4O and a molecular weight of 514.41 g/mol. Its IUPAC name is 2-methyl-1-(naphthalen-1-ylmethyl)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(naphthalen-1-ylmethyl)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111413883
Molecular FormulaC24H27IN4O
Molecular Weight514.41 g/mol
Exact Mass514.12
IUPAC Name2-methyl-1-(naphthalen-1-ylmethyl)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(N2CCCC2=O)cc1)NCc1cccc2ccccc12.I
InChIInChI=1S/C24H26N4O.HI/c1-25-24(27-17-20-8-4-7-19-6-2-3-9-22(19)20)26-16-18-11-13-21(14-12-18)28-15-5-10-23(28)29;/h2-4,6-9,11-14H,5,10,15-17H2,1H3,(H2,25,26,27);1H
InChIKeyWWZHRRPCVCSPDJ-UHFFFAOYSA-N
XLogP4.45
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.41
LogP ≤ 54.45
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-[(2-chlorophenyl)methyl]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111175270
2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111413113
1-ethyl-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413084
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412963
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111566666
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111339036
2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412699
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 109403367
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111339037
2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413665
2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171552
2-methyl-1-[(4-nitrophenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413209

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(naphthalen-1-ylmethyl)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(naphthalen-1-ylmethyl)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111413883) is 2-methyl-1-(naphthalen-1-ylmethyl)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(naphthalen-1-ylmethyl)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(naphthalen-1-ylmethyl)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(N2CCCC2=O)cc1)NCc1cccc2ccccc12.I.
What is the InChIKey of 2-methyl-1-(naphthalen-1-ylmethyl)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is WWZHRRPCVCSPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O.HI/c1-25-24(27-17-20-8-4-7-19-6-2-3-9-22(19)20)26-16-18-11-13-21(14-12-18)28-15-5-10-23(28)29;/h2-4,6-9,11-14H,5,10,15-17H2,1H3,(H2,25,26,27);1H.
What are the key properties of 2-methyl-1-(naphthalen-1-ylmethyl)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-(naphthalen-1-ylmethyl)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 514.41 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(naphthalen-1-ylmethyl)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111413883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).