[2-(4-tert-butylanilino)-2-oxoethyl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate

C20H22ClN3O4 — CID 8820693

IUPAC[2-(4-tert-butylanilino)-2-oxoethyl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)CNC(=O)c2cc(Cl)ccn2)cc1
InChIInChI=1S/C20H22ClN3O4/c1-20(2,3)13-4-6-15(7-5-13)24-17(25)12-28-18(26)11-23-19(27)16-10-14(21)8-9-22-16/h4-10H,11-12H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyGWHBJPNPHVCZGL-UHFFFAOYSA-N
MW403.87 g/mol
LogP2.94
Rot. Bonds6

About [2-(4-tert-butylanilino)-2-oxoethyl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate

[2-(4-tert-butylanilino)-2-oxoethyl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate (PubChem CID 8820693) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is [2-(4-tert-butylanilino)-2-oxoethyl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name[2-(4-tert-butylanilino)-2-oxoethyl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate
PubChem CID8820693
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC Name[2-(4-tert-butylanilino)-2-oxoethyl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)CNC(=O)c2cc(Cl)ccn2)cc1
InChIInChI=1S/C20H22ClN3O4/c1-20(2,3)13-4-6-15(7-5-13)24-17(25)12-28-18(26)11-23-19(27)16-10-14(21)8-9-22-16/h4-10H,11-12H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyGWHBJPNPHVCZGL-UHFFFAOYSA-N
XLogP2.94
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate
CID 8853560
4-chloro-N-[2-(4-chloroanilino)-2-oxoethyl]pyridine-2-carboxamide
CID 9068732
N-[2-[2-(4-tert-butylbenzoyl)hydrazinyl]-2-oxoethyl]-4-chloropyridine-2-carboxamide
CID 9327506
methyl 2-[[2-[4-[(4-chloropyridine-2-carbonyl)amino]phenyl]acetyl]amino]acetate
CID 55781667
4-chloro-N-[2-oxo-2-(4-propylanilino)ethyl]pyridine-2-carboxamide
CID 9225392
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854403
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8905906
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 4-chloropyridine-2-carboxylate
CID 8804340
4-chloro-N-[2-[4-methyl-3-(methylsulfamoyl)anilino]-2-oxoethyl]pyridine-2-carboxamide
CID 9479430
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854407
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate
CID 8854034
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate
CID 8854281

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate?
The IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate (CID 8820693) is [2-(4-tert-butylanilino)-2-oxoethyl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate.
What is the SMILES notation for [2-(4-tert-butylanilino)-2-oxoethyl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate?
The canonical SMILES for [2-(4-tert-butylanilino)-2-oxoethyl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate is CC(C)(C)c1ccc(NC(=O)COC(=O)CNC(=O)c2cc(Cl)ccn2)cc1.
What is the InChIKey of [2-(4-tert-butylanilino)-2-oxoethyl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate?
The InChIKey is GWHBJPNPHVCZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c1-20(2,3)13-4-6-15(7-5-13)24-17(25)12-28-18(26)11-23-19(27)16-10-14(21)8-9-22-16/h4-10H,11-12H2,1-3H3,(H,23,27)(H,24,25).
What are the key properties of [2-(4-tert-butylanilino)-2-oxoethyl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate?
[2-(4-tert-butylanilino)-2-oxoethyl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate has a molecular weight of 403.87 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylanilino)-2-oxoethyl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate is sourced from PubChem (CID 8820693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).