[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate

C20H22ClN3O4 — CID 7854407

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)Nc2cccnc2Cl)cc1
InChIInChI=1S/C20H22ClN3O4/c1-20(2,3)14-8-6-13(7-9-14)19(27)23-11-17(26)28-12-16(25)24-15-5-4-10-22-18(15)21/h4-10H,11-12H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyNZVFMNWGBOCTIM-UHFFFAOYSA-N
MW403.87 g/mol
LogP2.94
Rot. Bonds6

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate (PubChem CID 7854407) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
PubChem CID7854407
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)Nc2cccnc2Cl)cc1
InChIInChI=1S/C20H22ClN3O4/c1-20(2,3)14-8-6-13(7-9-14)19(27)23-11-17(26)28-12-16(25)24-15-5-4-10-22-18(15)21/h4-10H,11-12H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyNZVFMNWGBOCTIM-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate
CID 7881074
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854403
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 8984659
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[[2-(furan-2-carbonylamino)acetyl]amino]acetate
CID 8875456
ethyl 2-[[2-[2-[(4-tert-butylbenzoyl)amino]acetyl]oxyacetyl]amino]benzoate
CID 16533021
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 4785068
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 2362655
4-tert-butyl-N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 768730
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 31172090
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596101
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854411
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7265751

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate (CID 7854407) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate is CC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)Nc2cccnc2Cl)cc1.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate?
The InChIKey is NZVFMNWGBOCTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c1-20(2,3)14-8-6-13(7-9-14)19(27)23-11-17(26)28-12-16(25)24-15-5-4-10-22-18(15)21/h4-10H,11-12H2,1-3H3,(H,23,27)(H,24,25).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)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-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate is sourced from PubChem (CID 7854407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).