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

C20H22ClN3O4 — CID 25163548

IUPAC[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-chloroadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C20H22ClN3O4/c21-20-7-11-3-12(8-20)6-19(5-11,10-20)17(26)28-9-16(25)22-13-1-2-14-15(4-13)24-18(27)23-14/h1-2,4,11-12H,3,5-10H2,(H,22,25)(H2,23,24,27)
InChIKeyVNSYAQGELMOWKW-UHFFFAOYSA-N
MW403.87 g/mol
LogP2.92
Rot. Bonds4

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

[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-chloroadamantane-1-carboxylate (PubChem CID 25163548) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-chloroadamantane-1-carboxylate
PubChem CID25163548
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC Name[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-chloroadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C20H22ClN3O4/c21-20-7-11-3-12(8-20)6-19(5-11,10-20)17(26)28-9-16(25)22-13-1-2-14-15(4-13)24-18(27)23-14/h1-2,4,11-12H,3,5-10H2,(H,22,25)(H2,23,24,27)
InChIKeyVNSYAQGELMOWKW-UHFFFAOYSA-N
XLogP2.92
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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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] 3-chloroadamantane-1-carboxylate?
The IUPAC name of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-chloroadamantane-1-carboxylate (CID 25163548) is [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-chloroadamantane-1-carboxylate?
The canonical SMILES for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-chloroadamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(Cl)(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] 3-chloroadamantane-1-carboxylate?
The InChIKey is VNSYAQGELMOWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c21-20-7-11-3-12(8-20)6-19(5-11,10-20)17(26)28-9-16(25)22-13-1-2-14-15(4-13)24-18(27)23-14/h1-2,4,11-12H,3,5-10H2,(H,22,25)(H2,23,24,27).
What are the key properties of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-chloroadamantane-1-carboxylate?
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-chloroadamantane-1-carboxylate has a molecular weight of 403.87 g/mol, XLogP of 2.92, 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] 3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 25163548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).