1-heptan-2-yl-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine

C21H34N4O — CID 111195518

IUPAC1-heptan-2-yl-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCCCCC(C)N/C(=N\C)NCc1ccccc1CN1CCCC1=O
InChIInChI=1S/C21H34N4O/c1-4-5-6-10-17(2)24-21(22-3)23-15-18-11-7-8-12-19(18)16-25-14-9-13-20(25)26/h7-8,11-12,17H,4-6,9-10,13-16H2,1-3H3,(H2,22,23,24)
InChIKeyJQWCBIBZSNWSJV-UHFFFAOYSA-N
MW358.53 g/mol
LogP3.44
Rot. Bonds9

About 1-heptan-2-yl-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine

1-heptan-2-yl-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111195518) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is 1-heptan-2-yl-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-heptan-2-yl-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111195518
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC Name1-heptan-2-yl-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCCCCC(C)N/C(=N\C)NCc1ccccc1CN1CCCC1=O
InChIInChI=1S/C21H34N4O/c1-4-5-6-10-17(2)24-21(22-3)23-15-18-11-7-8-12-19(18)16-25-14-9-13-20(25)26/h7-8,11-12,17H,4-6,9-10,13-16H2,1-3H3,(H2,22,23,24)
InChIKeyJQWCBIBZSNWSJV-UHFFFAOYSA-N
XLogP3.44
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine
CID 111124369
1-ethyl-3-octan-2-yl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111212240
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
1-(3-butoxypropyl)-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111239961
2-methyl-1-(6-methylheptan-2-yl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111173328
1-benzyl-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110952355
2-methyl-1-(5-methylhexan-2-yl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111203583
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195457
2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473541
1-(3-cyclopentylpropyl)-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111946802
2-methyl-1-octan-2-yl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111212500

Frequently Asked Questions

What is the IUPAC name of 1-heptan-2-yl-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-heptan-2-yl-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (CID 111195518) is 1-heptan-2-yl-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-heptan-2-yl-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-heptan-2-yl-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is CCCCCC(C)N/C(=N\C)NCc1ccccc1CN1CCCC1=O.
What is the InChIKey of 1-heptan-2-yl-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is JQWCBIBZSNWSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O/c1-4-5-6-10-17(2)24-21(22-3)23-15-18-11-7-8-12-19(18)16-25-14-9-13-20(25)26/h7-8,11-12,17H,4-6,9-10,13-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-heptan-2-yl-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
1-heptan-2-yl-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 358.53 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-2-yl-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111195518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).