4-[[2-[4-(4-chlorobenzoyl)piperidin-1-yl]-2-oxoethyl]amino]benzonitrile

C21H20ClN3O2 — CID 48500248

IUPAC4-[[2-[4-(4-chlorobenzoyl)piperidin-1-yl]-2-oxoethyl]amino]benzonitrile
SMILESN#Cc1ccc(NCC(=O)N2CCC(C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H20ClN3O2/c22-18-5-3-16(4-6-18)21(27)17-9-11-25(12-10-17)20(26)14-24-19-7-1-15(13-23)2-8-19/h1-8,17,24H,9-12,14H2
InChIKeyRBHGMWMRDUDYQI-UHFFFAOYSA-N
MW381.86 g/mol
LogP3.75
Rot. Bonds5

About 4-[[2-[4-(4-chlorobenzoyl)piperidin-1-yl]-2-oxoethyl]amino]benzonitrile

4-[[2-[4-(4-chlorobenzoyl)piperidin-1-yl]-2-oxoethyl]amino]benzonitrile (PubChem CID 48500248) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is 4-[[2-[4-(4-chlorobenzoyl)piperidin-1-yl]-2-oxoethyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-[4-(4-chlorobenzoyl)piperidin-1-yl]-2-oxoethyl]amino]benzonitrile
PubChem CID48500248
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name4-[[2-[4-(4-chlorobenzoyl)piperidin-1-yl]-2-oxoethyl]amino]benzonitrile
SMILESN#Cc1ccc(NCC(=O)N2CCC(C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H20ClN3O2/c22-18-5-3-16(4-6-18)21(27)17-9-11-25(12-10-17)20(26)14-24-19-7-1-15(13-23)2-8-19/h1-8,17,24H,9-12,14H2
InChIKeyRBHGMWMRDUDYQI-UHFFFAOYSA-N
XLogP3.75
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(4-chlorobenzoyl)piperidin-1-yl]-2-oxoethyl]amino]benzonitrile?
The IUPAC name of 4-[[2-[4-(4-chlorobenzoyl)piperidin-1-yl]-2-oxoethyl]amino]benzonitrile (CID 48500248) is 4-[[2-[4-(4-chlorobenzoyl)piperidin-1-yl]-2-oxoethyl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-[4-(4-chlorobenzoyl)piperidin-1-yl]-2-oxoethyl]amino]benzonitrile?
The canonical SMILES for 4-[[2-[4-(4-chlorobenzoyl)piperidin-1-yl]-2-oxoethyl]amino]benzonitrile is N#Cc1ccc(NCC(=O)N2CCC(C(=O)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 4-[[2-[4-(4-chlorobenzoyl)piperidin-1-yl]-2-oxoethyl]amino]benzonitrile?
The InChIKey is RBHGMWMRDUDYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c22-18-5-3-16(4-6-18)21(27)17-9-11-25(12-10-17)20(26)14-24-19-7-1-15(13-23)2-8-19/h1-8,17,24H,9-12,14H2.
What are the key properties of 4-[[2-[4-(4-chlorobenzoyl)piperidin-1-yl]-2-oxoethyl]amino]benzonitrile?
4-[[2-[4-(4-chlorobenzoyl)piperidin-1-yl]-2-oxoethyl]amino]benzonitrile has a molecular weight of 381.86 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(4-chlorobenzoyl)piperidin-1-yl]-2-oxoethyl]amino]benzonitrile is sourced from PubChem (CID 48500248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).