[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate

C16H12Cl2N2O5 — CID 4540567

IUPAC[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C16H12Cl2N2O5/c1-8(15(21)20-14-11(18)5-10(17)6-19-14)25-16(22)9-2-3-12-13(4-9)24-7-23-12/h2-6,8H,7H2,1H3,(H,19,20,21)
InChIKeyNLMXJSSHMPNEOQ-UHFFFAOYSA-N
MW383.19 g/mol
LogP3.30
Rot. Bonds4

About [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate

[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate (PubChem CID 4540567) has the molecular formula C16H12Cl2N2O5 and a molecular weight of 383.19 g/mol. Its IUPAC name is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
PubChem CID4540567
Molecular FormulaC16H12Cl2N2O5
Molecular Weight383.19 g/mol
Exact Mass382.01
IUPAC Name[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C16H12Cl2N2O5/c1-8(15(21)20-14-11(18)5-10(17)6-19-14)25-16(22)9-2-3-12-13(4-9)24-7-23-12/h2-6,8H,7H2,1H3,(H,19,20,21)
InChIKeyNLMXJSSHMPNEOQ-UHFFFAOYSA-N
XLogP3.30
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 4026490
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2624812
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7814807
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510423
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate
CID 7966457
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556451
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-fluorobenzoate
CID 16524070
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012015
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629281
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 16522333
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2649093
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556565

Frequently Asked Questions

What is the IUPAC name of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate (CID 4540567) is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate is CC(OC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is NLMXJSSHMPNEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O5/c1-8(15(21)20-14-11(18)5-10(17)6-19-14)25-16(22)9-2-3-12-13(4-9)24-7-23-12/h2-6,8H,7H2,1H3,(H,19,20,21).
What are the key properties of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate?
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 383.19 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 4540567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).