2-chloro-N-[2-oxo-2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]benzamide

C22H27ClN3O2+ — CID 8545264

IUPAC2-chloro-N-[2-oxo-2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]benzamide
SMILESO=C(CNC(=O)c1ccccc1Cl)NCc1ccc(C[NH+]2CCCCC2)cc1
InChIInChI=1S/C22H26ClN3O2/c23-20-7-3-2-6-19(20)22(28)25-15-21(27)24-14-17-8-10-18(11-9-17)16-26-12-4-1-5-13-26/h2-3,6-11H,1,4-5,12-16H2,(H,24,27)(H,25,28)/p+1
InChIKeyATCVINKHXQZERE-UHFFFAOYSA-O
MW400.93 g/mol
LogP1.96
Rot. Bonds7

About 2-chloro-N-[2-oxo-2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]benzamide

2-chloro-N-[2-oxo-2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]benzamide (PubChem CID 8545264) has the molecular formula C22H27ClN3O2+ and a molecular weight of 400.93 g/mol. Its IUPAC name is 2-chloro-N-[2-oxo-2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-oxo-2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]benzamide
PubChem CID8545264
Molecular FormulaC22H27ClN3O2+
Molecular Weight400.93 g/mol
Exact Mass400.18
IUPAC Name2-chloro-N-[2-oxo-2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]benzamide
SMILESO=C(CNC(=O)c1ccccc1Cl)NCc1ccc(C[NH+]2CCCCC2)cc1
InChIInChI=1S/C22H26ClN3O2/c23-20-7-3-2-6-19(20)22(28)25-15-21(27)24-14-17-8-10-18(11-9-17)16-26-12-4-1-5-13-26/h2-3,6-11H,1,4-5,12-16H2,(H,24,27)(H,25,28)/p+1
InChIKeyATCVINKHXQZERE-UHFFFAOYSA-O
XLogP1.96
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 2-chloro-N-[2-oxo-2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-[2-[[4-(methoxymethyl)phenyl]methylamino]-2-oxoethyl]benzamide
CID 46415948
2-chloro-N-[2-oxo-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]ethyl]benzamide
CID 8589010
2-chloro-4-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 8532984
2-chloro-N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]benzamide
CID 9405474
2,4-dichloro-N-[2-oxo-2-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]ethyl]benzamide
CID 27168075
2-[2-oxo-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethoxy]benzamide
CID 8533134
N-benzyl-2-(4-benzylpiperazine-1,4-diium-1-yl)acetamide
CID 8902621
2-chloro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]benzamide
CID 9226247
2-chloro-N-[2-oxo-2-(piperidin-1-ylamino)ethyl]benzamide
CID 9271437
2-chloro-N-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]benzamide
CID 7700839
2-chloro-N-[2-(cyclohexylamino)-2-oxoethyl]benzamide
CID 4788216
N-[(4-aminophenyl)methyl]-2-chlorobenzamide
CID 39360992

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-oxo-2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-oxo-2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]benzamide (CID 8545264) is 2-chloro-N-[2-oxo-2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-oxo-2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-oxo-2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]benzamide is O=C(CNC(=O)c1ccccc1Cl)NCc1ccc(C[NH+]2CCCCC2)cc1.
What is the InChIKey of 2-chloro-N-[2-oxo-2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]benzamide?
The InChIKey is ATCVINKHXQZERE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26ClN3O2/c23-20-7-3-2-6-19(20)22(28)25-15-21(27)24-14-17-8-10-18(11-9-17)16-26-12-4-1-5-13-26/h2-3,6-11H,1,4-5,12-16H2,(H,24,27)(H,25,28)/p+1.
What are the key properties of 2-chloro-N-[2-oxo-2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]benzamide?
2-chloro-N-[2-oxo-2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]benzamide has a molecular weight of 400.93 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-oxo-2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]benzamide is sourced from PubChem (CID 8545264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).