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

C26H35IN4O — CID 111852595

IUPAC2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1CN1CCCC1=O)NCC1(c2ccccc2)CCCC1.I
InChIInChI=1S/C26H34N4O.HI/c1-27-25(29-20-26(15-7-8-16-26)23-12-3-2-4-13-23)28-18-21-10-5-6-11-22(21)19-30-17-9-14-24(30)31;/h2-6,10-13H,7-9,14-20H2,1H3,(H2,27,28,29);1H
InChIKeyAPHQUCIKMLHQAI-UHFFFAOYSA-N
MW546.50 g/mol
LogP4.60
Rot. Bonds7

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

2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide (PubChem CID 111852595) has the molecular formula C26H35IN4O and a molecular weight of 546.50 g/mol. Its IUPAC name is 2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
PubChem CID111852595
Molecular FormulaC26H35IN4O
Molecular Weight546.50 g/mol
Exact Mass546.19
IUPAC Name2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1CN1CCCC1=O)NCC1(c2ccccc2)CCCC1.I
InChIInChI=1S/C26H34N4O.HI/c1-27-25(29-20-26(15-7-8-16-26)23-12-3-2-4-13-23)28-18-21-10-5-6-11-22(21)19-30-17-9-14-24(30)31;/h2-6,10-13H,7-9,14-20H2,1H3,(H2,27,28,29);1H
InChIKeyAPHQUCIKMLHQAI-UHFFFAOYSA-N
XLogP4.60
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.50
LogP ≤ 54.60
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-benzyl-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110952355
1-[(2-ethylphenyl)methyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111635783
1,2-dimethyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110914901
2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine
CID 111124369
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111375606
2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473541
2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(3-phenoxypropyl)guanidine
CID 111418029
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111181757
N-tert-butyl-2-[[N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111384110
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111902648
1-(3-cyclopentylpropyl)-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111946802
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852576

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide (CID 111852595) is 2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccccc1CN1CCCC1=O)NCC1(c2ccccc2)CCCC1.I.
What is the InChIKey of 2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?
The InChIKey is APHQUCIKMLHQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O.HI/c1-27-25(29-20-26(15-7-8-16-26)23-12-3-2-4-13-23)28-18-21-10-5-6-11-22(21)19-30-17-9-14-24(30)31;/h2-6,10-13H,7-9,14-20H2,1H3,(H2,27,28,29);1H.
What are the key properties of 2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?
2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide has a molecular weight of 546.50 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111852595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).