[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate

C23H28N2O5 — CID 9203566

IUPAC[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCCCCC3)cc2)c(OC)c1
InChIInChI=1S/C23H28N2O5/c1-28-19-11-12-20(21(15-19)29-2)23(27)30-16-22(26)24-17-7-9-18(10-8-17)25-13-5-3-4-6-14-25/h7-12,15H,3-6,13-14,16H2,1-2H3,(H,24,26)
InChIKeyTWCDWHLMVMJCKP-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.88
Rot. Bonds7

About [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate

[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate (PubChem CID 9203566) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate
PubChem CID9203566
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCCCCC3)cc2)c(OC)c1
InChIInChI=1S/C23H28N2O5/c1-28-19-11-12-20(21(15-19)29-2)23(27)30-16-22(26)24-17-7-9-18(10-8-17)25-13-5-3-4-6-14-25/h7-12,15H,3-6,13-14,16H2,1-2H3,(H,24,26)
InChIKeyTWCDWHLMVMJCKP-UHFFFAOYSA-N
XLogP3.88
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 27891782
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methoxybenzoate
CID 7378841
(2-anilino-2-oxoethyl) 2,4-dimethoxybenzoate
CID 2409406
2-(2,5-dimethoxyphenyl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 78804056
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2504998
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,4-dihydroxybenzoate
CID 7870792
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 7404874
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 26750295
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,4-dichlorobenzoate
CID 7857974
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7594118
2-(2,6-dimethoxy-4-methylphenoxy)-N-(4-piperidin-1-ylphenyl)acetamide
CID 7550487
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3,5-dichlorobenzoate
CID 7665105

Frequently Asked Questions

What is the IUPAC name of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate?
The IUPAC name of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate (CID 9203566) is [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate.
What is the SMILES notation for [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate?
The canonical SMILES for [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCCCCC3)cc2)c(OC)c1.
What is the InChIKey of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate?
The InChIKey is TWCDWHLMVMJCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-28-19-11-12-20(21(15-19)29-2)23(27)30-16-22(26)24-17-7-9-18(10-8-17)25-13-5-3-4-6-14-25/h7-12,15H,3-6,13-14,16H2,1-2H3,(H,24,26).
What are the key properties of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate?
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate has a molecular weight of 412.49 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate is sourced from PubChem (CID 9203566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).