1-(2-methylprop-2-enyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine

C17H24N4O — CID 54731320

IUPAC1-(2-methylprop-2-enyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESC=C(C)CN/C(N)=N/Cc1ccc(CN2CCCC2=O)cc1
InChIInChI=1S/C17H24N4O/c1-13(2)10-19-17(18)20-11-14-5-7-15(8-6-14)12-21-9-3-4-16(21)22/h5-8H,1,3-4,9-12H2,2H3,(H3,18,19,20)
InChIKeyHDMJIQBKRBQBAE-UHFFFAOYSA-N
MW300.41 g/mol
LogP1.79
Rot. Bonds6

About 1-(2-methylprop-2-enyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine

1-(2-methylprop-2-enyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 54731320) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID54731320
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name1-(2-methylprop-2-enyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESC=C(C)CN/C(N)=N/Cc1ccc(CN2CCCC2=O)cc1
InChIInChI=1S/C17H24N4O/c1-13(2)10-19-17(18)20-11-14-5-7-15(8-6-14)12-21-9-3-4-16(21)22/h5-8H,1,3-4,9-12H2,2H3,(H3,18,19,20)
InChIKeyHDMJIQBKRBQBAE-UHFFFAOYSA-N
XLogP1.79
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 51.79
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-propylguanidine
CID 111052483
2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-prop-2-enylguanidine
CID 110917866
1-cyclopropyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110917870
1-(4-methylphenyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111052504
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111052501
2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111047289
1-(3,4-dimethylphenyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111052492
N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide
CID 111052563
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111052528
2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110917873
1-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111067290
1-ethyl-3-(3-methylbutan-2-yl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111000540

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-(2-methylprop-2-enyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (CID 54731320) is 1-(2-methylprop-2-enyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-(2-methylprop-2-enyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is C=C(C)CN/C(N)=N/Cc1ccc(CN2CCCC2=O)cc1.
What is the InChIKey of 1-(2-methylprop-2-enyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is HDMJIQBKRBQBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O/c1-13(2)10-19-17(18)20-11-14-5-7-15(8-6-14)12-21-9-3-4-16(21)22/h5-8H,1,3-4,9-12H2,2H3,(H3,18,19,20).
What are the key properties of 1-(2-methylprop-2-enyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
1-(2-methylprop-2-enyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 300.41 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 54731320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).