1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine

C21H30N4O3 — CID 119162314

IUPAC1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine
SMILESC/N=C(\NC1CC(=O)N(c2cccc(OC)c2)C1)NC1C2CCOC2C1(C)C
InChIInChI=1S/C21H30N4O3/c1-21(2)18(16-8-9-28-19(16)21)24-20(22-3)23-13-10-17(26)25(12-13)14-6-5-7-15(11-14)27-4/h5-7,11,13,16,18-19H,8-10,12H2,1-4H3,(H2,22,23,24)
InChIKeyVWADVWWQVUJRBS-UHFFFAOYSA-N
MW386.50 g/mol
LogP1.78
Rot. Bonds4

About 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine

1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine (PubChem CID 119162314) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine.

Molecular Properties

Compound Name1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine
PubChem CID119162314
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine
SMILESC/N=C(\NC1CC(=O)N(c2cccc(OC)c2)C1)NC1C2CCOC2C1(C)C
InChIInChI=1S/C21H30N4O3/c1-21(2)18(16-8-9-28-19(16)21)24-20(22-3)23-13-10-17(26)25(12-13)14-6-5-7-15(11-14)27-4/h5-7,11,13,16,18-19H,8-10,12H2,1-4H3,(H2,22,23,24)
InChIKeyVWADVWWQVUJRBS-UHFFFAOYSA-N
XLogP1.78
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-bromoprop-2-enyl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine
CID 119150474
[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969807
1-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 119150491
1-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 119150503
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 119150499
1-cycloheptyl-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544202
4-methoxy-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 7548080
3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-di(propan-2-yl)urea
CID 7543850
1-tert-butyl-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544056
N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]butanamide
CID 43970913
N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-phenylacetamide
CID 43970943
(2S,6R)-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2,6-dimethylmorpholine-4-carboxamide
CID 7215119

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine?
The IUPAC name of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine (CID 119162314) is 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine.
What is the SMILES notation for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine?
The canonical SMILES for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine is C/N=C(\NC1CC(=O)N(c2cccc(OC)c2)C1)NC1C2CCOC2C1(C)C.
What is the InChIKey of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine?
The InChIKey is VWADVWWQVUJRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-21(2)18(16-8-9-28-19(16)21)24-20(22-3)23-13-10-17(26)25(12-13)14-6-5-7-15(11-14)27-4/h5-7,11,13,16,18-19H,8-10,12H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine?
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine has a molecular weight of 386.50 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine is sourced from PubChem (CID 119162314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).