[2-(1-adamantylamino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate

C20H25ClN2O4 — CID 7414375

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25ClN2O4/c1-26-17-6-16(22)15(21)5-14(17)19(25)27-10-18(24)23-20-7-11-2-12(8-20)4-13(3-11)9-20/h5-6,11-13H,2-4,7-10,22H2,1H3,(H,23,24)
InChIKeyHSZUNMYGWVLQAY-UHFFFAOYSA-N
MW392.88 g/mol
LogP3.17
Rot. Bonds5

About [2-(1-adamantylamino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate

[2-(1-adamantylamino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 7414375) has the molecular formula C20H25ClN2O4 and a molecular weight of 392.88 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
PubChem CID7414375
Molecular FormulaC20H25ClN2O4
Molecular Weight392.88 g/mol
Exact Mass392.15
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25ClN2O4/c1-26-17-6-16(22)15(21)5-14(17)19(25)27-10-18(24)23-20-7-11-2-12(8-20)4-13(3-11)9-20/h5-6,11-13H,2-4,7-10,22H2,1H3,(H,23,24)
InChIKeyHSZUNMYGWVLQAY-UHFFFAOYSA-N
XLogP3.17
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-adamantylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903727
[2-(1-adamantylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811763
[2-(1-adamantylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 8535361
[2-(1-adamantylamino)-2-oxoethyl] 3,5-diaminobenzoate
CID 23931388
[2-(1-adamantylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 5032959
[2-(1-adamantylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 5222734
(2-oxo-2-pyrrolidin-1-ylethyl) 4-amino-5-chloro-2-methoxybenzoate
CID 2371999
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 9343351
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 7414531
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570624
[2-(2-fluoroanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570793
[2-(2-bromoanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2385710

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate (CID 7414375) is [2-(1-adamantylamino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is HSZUNMYGWVLQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O4/c1-26-17-6-16(22)15(21)5-14(17)19(25)27-10-18(24)23-20-7-11-2-12(8-20)4-13(3-11)9-20/h5-6,11-13H,2-4,7-10,22H2,1H3,(H,23,24).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
[2-(1-adamantylamino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 392.88 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 7414375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).