1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine

C23H28N4O2 — CID 111316054

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(CN2CCCC2=O)c1)NC1CCOc2ccccc21
InChIInChI=1S/C23H28N4O2/c1-24-23(26-20-11-13-29-21-9-3-2-8-19(20)21)25-15-17-6-4-7-18(14-17)16-27-12-5-10-22(27)28/h2-4,6-9,14,20H,5,10-13,15-16H2,1H3,(H2,24,25,26)
InChIKeyPACXVEHNELRCRK-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.00
Rot. Bonds5

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine

1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111316054) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111316054
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(CN2CCCC2=O)c1)NC1CCOc2ccccc21
InChIInChI=1S/C23H28N4O2/c1-24-23(26-20-11-13-29-21-9-3-2-8-19(20)21)25-15-17-6-4-7-18(14-17)16-27-12-5-10-22(27)28/h2-4,6-9,14,20H,5,10-13,15-16H2,1H3,(H2,24,25,26)
InChIKeyPACXVEHNELRCRK-UHFFFAOYSA-N
XLogP3.00
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.00
H-Bond Donors ≤ 52
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

1-cyclopentyl-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110989900
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111598539
2-methyl-1-(2-methylcyclopropyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111961008
2-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126304
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 109438441
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111901887
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111216279
2-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111950686
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109429728
1-[(4-bromophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-yl)-2-methylguanidine;hydroiodide
CID 111977394
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111846831
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111619501

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (CID 111316054) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is C/N=C(\NCc1cccc(CN2CCCC2=O)c1)NC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is PACXVEHNELRCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-24-23(26-20-11-13-29-21-9-3-2-8-19(20)21)25-15-17-6-4-7-18(14-17)16-27-12-5-10-22(27)28/h2-4,6-9,14,20H,5,10-13,15-16H2,1H3,(H2,24,25,26).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 392.50 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111316054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).