4-[1-[2-chloro-5-(methylamino)benzoyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one

C18H24ClN3O2 — CID 139013912

IUPAC4-[1-[2-chloro-5-(methylamino)benzoyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one
SMILESCNc1ccc(Cl)c(C(=O)N2CCC(C3NC(=O)C3(C)C)CC2)c1
InChIInChI=1S/C18H24ClN3O2/c1-18(2)15(21-17(18)24)11-6-8-22(9-7-11)16(23)13-10-12(20-3)4-5-14(13)19/h4-5,10-11,15,20H,6-9H2,1-3H3,(H,21,24)
InChIKeyPNBDIAHQDHVABM-UHFFFAOYSA-N
MW349.86 g/mol
LogP2.76
Rot. Bonds3

About 4-[1-[2-chloro-5-(methylamino)benzoyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one

4-[1-[2-chloro-5-(methylamino)benzoyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one (PubChem CID 139013912) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is 4-[1-[2-chloro-5-(methylamino)benzoyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one.

Molecular Properties

Compound Name4-[1-[2-chloro-5-(methylamino)benzoyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one
PubChem CID139013912
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC Name4-[1-[2-chloro-5-(methylamino)benzoyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one
SMILESCNc1ccc(Cl)c(C(=O)N2CCC(C3NC(=O)C3(C)C)CC2)c1
InChIInChI=1S/C18H24ClN3O2/c1-18(2)15(21-17(18)24)11-6-8-22(9-7-11)16(23)13-10-12(20-3)4-5-14(13)19/h4-5,10-11,15,20H,6-9H2,1-3H3,(H,21,24)
InChIKeyPNBDIAHQDHVABM-UHFFFAOYSA-N
XLogP2.76
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-5-(methylamino)benzoyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one?
The IUPAC name of 4-[1-[2-chloro-5-(methylamino)benzoyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one (CID 139013912) is 4-[1-[2-chloro-5-(methylamino)benzoyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one.
What is the SMILES notation for 4-[1-[2-chloro-5-(methylamino)benzoyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one?
The canonical SMILES for 4-[1-[2-chloro-5-(methylamino)benzoyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one is CNc1ccc(Cl)c(C(=O)N2CCC(C3NC(=O)C3(C)C)CC2)c1.
What is the InChIKey of 4-[1-[2-chloro-5-(methylamino)benzoyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one?
The InChIKey is PNBDIAHQDHVABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c1-18(2)15(21-17(18)24)11-6-8-22(9-7-11)16(23)13-10-12(20-3)4-5-14(13)19/h4-5,10-11,15,20H,6-9H2,1-3H3,(H,21,24).
What are the key properties of 4-[1-[2-chloro-5-(methylamino)benzoyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one?
4-[1-[2-chloro-5-(methylamino)benzoyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one has a molecular weight of 349.86 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-5-(methylamino)benzoyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one is sourced from PubChem (CID 139013912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).