[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 3-chloroadamantane-1-carboxylate

C20H22Cl2N2O4 — CID 5124422

IUPAC[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 3-chloroadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H22Cl2N2O4/c21-15-3-1-14(2-4-15)17(26)24-23-16(25)10-28-18(27)19-6-12-5-13(7-19)9-20(22,8-12)11-19/h1-4,12-13H,5-11H2,(H,23,25)(H,24,26)
InChIKeyCMBALWIJYVTBDK-UHFFFAOYSA-N
MW425.31 g/mol
LogP3.22
Rot. Bonds4

About [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 3-chloroadamantane-1-carboxylate

[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 3-chloroadamantane-1-carboxylate (PubChem CID 5124422) has the molecular formula C20H22Cl2N2O4 and a molecular weight of 425.31 g/mol. Its IUPAC name is [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 3-chloroadamantane-1-carboxylate
PubChem CID5124422
Molecular FormulaC20H22Cl2N2O4
Molecular Weight425.31 g/mol
Exact Mass424.10
IUPAC Name[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 3-chloroadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H22Cl2N2O4/c21-15-3-1-14(2-4-15)17(26)24-23-16(25)10-28-18(27)19-6-12-5-13(7-19)9-20(22,8-12)11-19/h1-4,12-13H,5-11H2,(H,23,25)(H,24,26)
InChIKeyCMBALWIJYVTBDK-UHFFFAOYSA-N
XLogP3.22
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 3-chloroadamantane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-chloroadamantane-1-carboxylate
CID 3298477
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98294656
[2-(2,4-dichloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7844136
[2-(2-chloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7844088
[2-(4-bromoanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98288431
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98301041
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843912
(5R,7R)-N'-benzoyl-3-chloroadamantane-1-carbohydrazide
CID 98390702
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843933
[2-(4-cyclohexylphenyl)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843965
[2-(2,4-dimethylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448096
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 98592727

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 3-chloroadamantane-1-carboxylate?
The IUPAC name of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 3-chloroadamantane-1-carboxylate (CID 5124422) is [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 3-chloroadamantane-1-carboxylate?
The canonical SMILES for [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 3-chloroadamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)NNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 3-chloroadamantane-1-carboxylate?
The InChIKey is CMBALWIJYVTBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O4/c21-15-3-1-14(2-4-15)17(26)24-23-16(25)10-28-18(27)19-6-12-5-13(7-19)9-20(22,8-12)11-19/h1-4,12-13H,5-11H2,(H,23,25)(H,24,26).
What are the key properties of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 3-chloroadamantane-1-carboxylate?
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 3-chloroadamantane-1-carboxylate has a molecular weight of 425.31 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 5124422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).