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

C23H31IN4O — CID 111171552

IUPAC2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(N2CCCC2=O)cc1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C23H30N4O.HI/c1-18(10-11-19-7-4-3-5-8-19)26-23(24-2)25-17-20-12-14-21(15-13-20)27-16-6-9-22(27)28;/h3-5,7-8,12-15,18H,6,9-11,16-17H2,1-2H3,(H2,24,25,26);1H
InChIKeyLLNIKKVEJFIRQR-UHFFFAOYSA-N
MW506.43 g/mol
LogP4.12
Rot. Bonds7

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

2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111171552) has the molecular formula C23H31IN4O and a molecular weight of 506.43 g/mol. Its IUPAC name is 2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
PubChem CID111171552
Molecular FormulaC23H31IN4O
Molecular Weight506.43 g/mol
Exact Mass506.15
IUPAC Name2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(N2CCCC2=O)cc1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C23H30N4O.HI/c1-18(10-11-19-7-4-3-5-8-19)26-23(24-2)25-17-20-12-14-21(15-13-20)27-16-6-9-22(27)28;/h3-5,7-8,12-15,18H,6,9-11,16-17H2,1-2H3,(H2,24,25,26);1H
InChIKeyLLNIKKVEJFIRQR-UHFFFAOYSA-N
XLogP4.12
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 54.12
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

2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111002084
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111792842
4-(2-oxopyrrolidin-1-yl)-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 40515622
2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-phenylpropyl)guanidine
CID 111342361
1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413111
2-methyl-1-(naphthalen-1-ylmethyl)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413883
2-methyl-1-[2-(N-methylanilino)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413923
N-butan-2-yl-3-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111412338
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111175270
1-ethyl-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413084
2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412699
2-methyl-1-[2-(4-methylphenyl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111601627

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (CID 111171552) is 2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is C/N=C(/NCc1ccc(N2CCCC2=O)cc1)NC(C)CCc1ccccc1.I.
What is the InChIKey of 2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is LLNIKKVEJFIRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O.HI/c1-18(10-11-19-7-4-3-5-8-19)26-23(24-2)25-17-20-12-14-21(15-13-20)27-16-6-9-22(27)28;/h3-5,7-8,12-15,18H,6,9-11,16-17H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 506.43 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111171552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).