1-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide

C22H27ClN3O2+ — CID 9134721

IUPAC1-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
SMILESO=C(C[NH+]1CCC(C(=O)Nc2ccccc2)CC1)NCCc1cccc(Cl)c1
InChIInChI=1S/C22H26ClN3O2/c23-19-6-4-5-17(15-19)9-12-24-21(27)16-26-13-10-18(11-14-26)22(28)25-20-7-2-1-3-8-20/h1-8,15,18H,9-14,16H2,(H,24,27)(H,25,28)/p+1
InChIKeyHVPTYGFPFQLGOA-UHFFFAOYSA-O
MW400.93 g/mol
LogP1.93
Rot. Bonds7

About 1-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide

1-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide (PubChem CID 9134721) has the molecular formula C22H27ClN3O2+ and a molecular weight of 400.93 g/mol. Its IUPAC name is 1-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
PubChem CID9134721
Molecular FormulaC22H27ClN3O2+
Molecular Weight400.93 g/mol
Exact Mass400.18
IUPAC Name1-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
SMILESO=C(C[NH+]1CCC(C(=O)Nc2ccccc2)CC1)NCCc1cccc(Cl)c1
InChIInChI=1S/C22H26ClN3O2/c23-19-6-4-5-17(15-19)9-12-24-21(27)16-26-13-10-18(11-14-26)22(28)25-20-7-2-1-3-8-20/h1-8,15,18H,9-14,16H2,(H,24,27)(H,25,28)/p+1
InChIKeyHVPTYGFPFQLGOA-UHFFFAOYSA-O
XLogP1.93
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 ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2-phenylethylamino)ethyl]piperidin-1-ium-4-carboxamide
CID 8995676
1-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134732
1-[(3-chlorophenyl)methyl]-N-phenylpiperidine-4-carboxamide
CID 18089102
3-(3-chlorophenyl)-N-(2-phenylethyl)propanamide
CID 1407340
N-[3-(2-phenylethylcarbamoylamino)phenyl]cyclopropanecarboxamide
CID 38215909
N,N'-bis[2-(3-chlorophenyl)ethyl]butanediamide
CID 2166305
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8599706
1-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134734
3-(3-chlorophenyl)-N-phenylpropanamide
CID 1407295
2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974491
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-phenylethyl)acetamide
CID 9435923
N-(2-phenylethyl)-2-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)acetamide
CID 7437027

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide (CID 9134721) is 1-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide is O=C(C[NH+]1CCC(C(=O)Nc2ccccc2)CC1)NCCc1cccc(Cl)c1.
What is the InChIKey of 1-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide?
The InChIKey is HVPTYGFPFQLGOA-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26ClN3O2/c23-19-6-4-5-17(15-19)9-12-24-21(27)16-26-13-10-18(11-14-26)22(28)25-20-7-2-1-3-8-20/h1-8,15,18H,9-14,16H2,(H,24,27)(H,25,28)/p+1.
What are the key properties of 1-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide?
1-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide has a molecular weight of 400.93 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide is sourced from PubChem (CID 9134721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).