3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide

C22H24ClN3O3 — CID 9143727

IUPAC3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESO=C(CCn1c(=O)oc2cc(Cl)ccc21)NCc1ccccc1CN1CCCC1
InChIInChI=1S/C22H24ClN3O3/c23-18-7-8-19-20(13-18)29-22(28)26(19)12-9-21(27)24-14-16-5-1-2-6-17(16)15-25-10-3-4-11-25/h1-2,5-8,13H,3-4,9-12,14-15H2,(H,24,27)
InChIKeyOYTOWOGAAQCFIU-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.55
Rot. Bonds7

About 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide

3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide (PubChem CID 9143727) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
PubChem CID9143727
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESO=C(CCn1c(=O)oc2cc(Cl)ccc21)NCc1ccccc1CN1CCCC1
InChIInChI=1S/C22H24ClN3O3/c23-18-7-8-19-20(13-18)29-22(28)26(19)12-9-21(27)24-14-16-5-1-2-6-17(16)15-25-10-3-4-11-25/h1-2,5-8,13H,3-4,9-12,14-15H2,(H,24,27)
InChIKeyOYTOWOGAAQCFIU-UHFFFAOYSA-N
XLogP3.55
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 17400266
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3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]propanamide
CID 9154506
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CID 17479328
3-[3-(azepan-1-yl)-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one
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[4-[[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]phenyl]methyl-diethylazanium
CID 8948610
N-[(2-chlorophenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9209788
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide
CID 9471874
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]acetamide
CID 20949297
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1R)-1-phenylethyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide (CID 9143727) is 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide is O=C(CCn1c(=O)oc2cc(Cl)ccc21)NCc1ccccc1CN1CCCC1.
What is the InChIKey of 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
The InChIKey is OYTOWOGAAQCFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c23-18-7-8-19-20(13-18)29-22(28)26(19)12-9-21(27)24-14-16-5-1-2-6-17(16)15-25-10-3-4-11-25/h1-2,5-8,13H,3-4,9-12,14-15H2,(H,24,27).
What are the key properties of 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide has a molecular weight of 413.91 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 9143727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).