[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] adamantane-1-carboxylate

C18H20Cl2N2O3 — CID 4992071

IUPAC[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C18H20Cl2N2O3/c19-13-4-14(20)16(21-8-13)22-15(23)9-25-17(24)18-5-10-1-11(6-18)3-12(2-10)7-18/h4,8,10-12H,1-3,5-7,9H2,(H,21,22,23)
InChIKeyWVQYPEFJZNHSQD-UHFFFAOYSA-N
MW383.28 g/mol
LogP4.09
Rot. Bonds4

About [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] adamantane-1-carboxylate

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 4992071) has the molecular formula C18H20Cl2N2O3 and a molecular weight of 383.28 g/mol. Its IUPAC name is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] adamantane-1-carboxylate
PubChem CID4992071
Molecular FormulaC18H20Cl2N2O3
Molecular Weight383.28 g/mol
Exact Mass382.09
IUPAC Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C18H20Cl2N2O3/c19-13-4-14(20)16(21-8-13)22-15(23)9-25-17(24)18-5-10-1-11(6-18)3-12(2-10)7-18/h4,8,10-12H,1-3,5-7,9H2,(H,21,22,23)
InChIKeyWVQYPEFJZNHSQD-UHFFFAOYSA-N
XLogP4.09
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.28
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] adamantane-1-carboxylate (CID 4992071) is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] adamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is WVQYPEFJZNHSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2O3/c19-13-4-14(20)16(21-8-13)22-15(23)9-25-17(24)18-5-10-1-11(6-18)3-12(2-10)7-18/h4,8,10-12H,1-3,5-7,9H2,(H,21,22,23).
What are the key properties of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] adamantane-1-carboxylate?
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 383.28 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 4992071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).