[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] adamantane-1-carboxylate

C20H23N3O4 — CID 24817904

IUPAC[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C20H23N3O4/c24-17(21-14-1-2-15-16(6-14)23-19(26)22-15)10-27-18(25)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,6,11-13H,3-5,7-10H2,(H,21,24)(H2,22,23,26)
InChIKeyHCYIRMAIXCDRHD-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.55
Rot. Bonds4

About [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] adamantane-1-carboxylate

[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] adamantane-1-carboxylate (PubChem CID 24817904) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] adamantane-1-carboxylate
PubChem CID24817904
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C20H23N3O4/c24-17(21-14-1-2-15-16(6-14)23-19(26)22-15)10-27-18(25)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,6,11-13H,3-5,7-10H2,(H,21,24)(H2,22,23,26)
InChIKeyHCYIRMAIXCDRHD-UHFFFAOYSA-N
XLogP2.55
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] adamantane-1-carboxylate?
The IUPAC name of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] adamantane-1-carboxylate (CID 24817904) is [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] adamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] adamantane-1-carboxylate?
The InChIKey is HCYIRMAIXCDRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c24-17(21-14-1-2-15-16(6-14)23-19(26)22-15)10-27-18(25)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,6,11-13H,3-5,7-10H2,(H,21,24)(H2,22,23,26).
What are the key properties of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] adamantane-1-carboxylate?
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] adamantane-1-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] adamantane-1-carboxylate is sourced from PubChem (CID 24817904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).