3-[4-[(Z)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate

C15H14Cl2N3O3- — CID 9394586

IUPAC3-[4-[(Z)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate
SMILESC/C(=N/Nc1ncc(Cl)cc1Cl)c1cc(CCC(=O)[O-])oc1C
InChIInChI=1S/C15H15Cl2N3O3/c1-8(19-20-15-13(17)5-10(16)7-18-15)12-6-11(23-9(12)2)3-4-14(21)22/h5-7H,3-4H2,1-2H3,(H,18,20)(H,21,22)/p-1/b19-8-
InChIKeyNWSRDFHXOSBALH-UWVJOHFNSA-M
MW355.20 g/mol
LogP2.81
Rot. Bonds6

About 3-[4-[(Z)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate

3-[4-[(Z)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate (PubChem CID 9394586) has the molecular formula C15H14Cl2N3O3- and a molecular weight of 355.20 g/mol. Its IUPAC name is 3-[4-[(Z)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate.

Molecular Properties

Compound Name3-[4-[(Z)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate
PubChem CID9394586
Molecular FormulaC15H14Cl2N3O3-
Molecular Weight355.20 g/mol
Exact Mass354.04
IUPAC Name3-[4-[(Z)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate
SMILESC/C(=N/Nc1ncc(Cl)cc1Cl)c1cc(CCC(=O)[O-])oc1C
InChIInChI=1S/C15H15Cl2N3O3/c1-8(19-20-15-13(17)5-10(16)7-18-15)12-6-11(23-9(12)2)3-4-14(21)22/h5-7H,3-4H2,1-2H3,(H,18,20)(H,21,22)/p-1/b19-8-
InChIKeyNWSRDFHXOSBALH-UWVJOHFNSA-M
XLogP2.81
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.20
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate?
The IUPAC name of 3-[4-[(Z)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate (CID 9394586) is 3-[4-[(Z)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate.
What is the SMILES notation for 3-[4-[(Z)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate?
The canonical SMILES for 3-[4-[(Z)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate is C/C(=N/Nc1ncc(Cl)cc1Cl)c1cc(CCC(=O)[O-])oc1C.
What is the InChIKey of 3-[4-[(Z)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate?
The InChIKey is NWSRDFHXOSBALH-UWVJOHFNSA-M. The full InChI is InChI=1S/C15H15Cl2N3O3/c1-8(19-20-15-13(17)5-10(16)7-18-15)12-6-11(23-9(12)2)3-4-14(21)22/h5-7H,3-4H2,1-2H3,(H,18,20)(H,21,22)/p-1/b19-8-.
What are the key properties of 3-[4-[(Z)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate?
3-[4-[(Z)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate has a molecular weight of 355.20 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(Z)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate is sourced from PubChem (CID 9394586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).