[2-(2-butan-2-ylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

C18H18Cl2N2O3 — CID 3908806

IUPAC[2-(2-butan-2-ylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESCCC(C)c1ccccc1NC(=O)COC(=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C18H18Cl2N2O3/c1-3-11(2)13-6-4-5-7-15(13)22-16(23)10-25-18(24)12-8-14(19)17(20)21-9-12/h4-9,11H,3,10H2,1-2H3,(H,22,23)
InChIKeyJNBVEBXHXLVWAY-UHFFFAOYSA-N
MW381.26 g/mol
LogP4.70
Rot. Bonds6

About [2-(2-butan-2-ylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

[2-(2-butan-2-ylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 3908806) has the molecular formula C18H18Cl2N2O3 and a molecular weight of 381.26 g/mol. Its IUPAC name is [2-(2-butan-2-ylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-butan-2-ylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
PubChem CID3908806
Molecular FormulaC18H18Cl2N2O3
Molecular Weight381.26 g/mol
Exact Mass380.07
IUPAC Name[2-(2-butan-2-ylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESCCC(C)c1ccccc1NC(=O)COC(=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C18H18Cl2N2O3/c1-3-11(2)13-6-4-5-7-15(13)22-16(23)10-25-18(24)12-8-14(19)17(20)21-9-12/h4-9,11H,3,10H2,1-2H3,(H,22,23)
InChIKeyJNBVEBXHXLVWAY-UHFFFAOYSA-N
XLogP4.70
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2425256
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2616356
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8649135
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811923
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate
CID 2365150
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate
CID 2365149
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 7992345
[2-(2,5-dimethylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021790
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7838504
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-nitrobenzoate
CID 2502177
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7671256
[2-(2,4-dibromoanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2355123

Frequently Asked Questions

What is the IUPAC name of [2-(2-butan-2-ylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [2-(2-butan-2-ylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (CID 3908806) is [2-(2-butan-2-ylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [2-(2-butan-2-ylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [2-(2-butan-2-ylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is CCC(C)c1ccccc1NC(=O)COC(=O)c1cnc(Cl)c(Cl)c1.
What is the InChIKey of [2-(2-butan-2-ylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is JNBVEBXHXLVWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O3/c1-3-11(2)13-6-4-5-7-15(13)22-16(23)10-25-18(24)12-8-14(19)17(20)21-9-12/h4-9,11H,3,10H2,1-2H3,(H,22,23).
What are the key properties of [2-(2-butan-2-ylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
[2-(2-butan-2-ylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 381.26 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-butan-2-ylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 3908806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).