N-[(3,4-dimethylphenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide

C22H23N3O3 — CID 53155943

IUPACN-[(3,4-dimethylphenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1nc2cc(N3CC(C(=O)NCc4ccc(C)c(C)c4)CC3=O)ccc2o1
InChIInChI=1S/C22H23N3O3/c1-13-4-5-16(8-14(13)2)11-23-22(27)17-9-21(26)25(12-17)18-6-7-20-19(10-18)24-15(3)28-20/h4-8,10,17H,9,11-12H2,1-3H3,(H,23,27)
InChIKeyPJPCLBBQBLYTAA-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.42
Rot. Bonds4

About N-[(3,4-dimethylphenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide

N-[(3,4-dimethylphenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 53155943) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID53155943
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC NameN-[(3,4-dimethylphenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1nc2cc(N3CC(C(=O)NCc4ccc(C)c(C)c4)CC3=O)ccc2o1
InChIInChI=1S/C22H23N3O3/c1-13-4-5-16(8-14(13)2)11-23-22(27)17-9-21(26)25(12-17)18-6-7-20-19(10-18)24-15(3)28-20/h4-8,10,17H,9,11-12H2,1-3H3,(H,23,27)
InChIKeyPJPCLBBQBLYTAA-UHFFFAOYSA-N
XLogP3.42
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[(4-chlorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 95098864
N-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 53155936
(3S)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 95098992
(3R)-N-[(4-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9393635
(3R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-N-[(3,4-dimethylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 95098495
(3S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-N-[(3,4-dimethylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 95098496
(3S)-N-(3-bromophenyl)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 95098994
4-hydroxy-1-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidin-2-one
CID 168702768
1-(3-fluoro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 18157395
ethyl 3-[[(3S)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 95098876
1-(2,3-dihydro-1H-inden-5-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 46581440
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 848285

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[(3,4-dimethylphenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide (CID 53155943) is N-[(3,4-dimethylphenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(3,4-dimethylphenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[(3,4-dimethylphenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide is Cc1nc2cc(N3CC(C(=O)NCc4ccc(C)c(C)c4)CC3=O)ccc2o1.
What is the InChIKey of N-[(3,4-dimethylphenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is PJPCLBBQBLYTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-13-4-5-16(8-14(13)2)11-23-22(27)17-9-21(26)25(12-17)18-6-7-20-19(10-18)24-15(3)28-20/h4-8,10,17H,9,11-12H2,1-3H3,(H,23,27).
What are the key properties of N-[(3,4-dimethylphenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
N-[(3,4-dimethylphenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 377.44 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 53155943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).