1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine

C23H30N4O2 — CID 109410943

IUPAC1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(CN2CCCC2=O)cc1)NCC(CO)c1ccccc1
InChIInChI=1S/C23H30N4O2/c1-24-23(26-15-21(17-28)20-6-3-2-4-7-20)25-14-18-9-11-19(12-10-18)16-27-13-5-8-22(27)29/h2-4,6-7,9-12,21,28H,5,8,13-17H2,1H3,(H2,24,25,26)
InChIKeyNRTNVGNUAGUNCL-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.25
Rot. Bonds8

About 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine

1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 109410943) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID109410943
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(CN2CCCC2=O)cc1)NCC(CO)c1ccccc1
InChIInChI=1S/C23H30N4O2/c1-24-23(26-15-21(17-28)20-6-3-2-4-7-20)25-14-18-9-11-19(12-10-18)16-27-13-5-8-22(27)29/h2-4,6-7,9-12,21,28H,5,8,13-17H2,1H3,(H2,24,25,26)
InChIKeyNRTNVGNUAGUNCL-UHFFFAOYSA-N
XLogP2.25
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.25
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'}

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Related Compounds

2-methyl-1-[(4-methylphenyl)methyl]-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111245312
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 109408702
1-benzyl-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110952355
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine
CID 109410167
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111937296
1-[(3-chlorophenyl)methyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111176415
1-(cyclopropylmethyl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111867429
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111583082
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 109410091
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 109409747
2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-phenylpropyl)guanidine
CID 111342361
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110985553

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (CID 109410943) is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is C/N=C(/NCc1ccc(CN2CCCC2=O)cc1)NCC(CO)c1ccccc1.
What is the InChIKey of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is NRTNVGNUAGUNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-24-23(26-15-21(17-28)20-6-3-2-4-7-20)25-14-18-9-11-19(12-10-18)16-27-13-5-8-22(27)29/h2-4,6-7,9-12,21,28H,5,8,13-17H2,1H3,(H2,24,25,26).
What are the key properties of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 394.52 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 109410943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).