2-methoxyethyl 4-[4-(azepane-1-carbonyl)anilino]-4-oxobutanoate

C20H28N2O5 — CID 17199104

IUPAC2-methoxyethyl 4-[4-(azepane-1-carbonyl)anilino]-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C20H28N2O5/c1-26-14-15-27-19(24)11-10-18(23)21-17-8-6-16(7-9-17)20(25)22-12-4-2-3-5-13-22/h6-9H,2-5,10-15H2,1H3,(H,21,23)
InChIKeyBZRNCBARTZOVMT-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.61
Rot. Bonds8

About 2-methoxyethyl 4-[4-(azepane-1-carbonyl)anilino]-4-oxobutanoate

2-methoxyethyl 4-[4-(azepane-1-carbonyl)anilino]-4-oxobutanoate (PubChem CID 17199104) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is 2-methoxyethyl 4-[4-(azepane-1-carbonyl)anilino]-4-oxobutanoate.

Molecular Properties

Compound Name2-methoxyethyl 4-[4-(azepane-1-carbonyl)anilino]-4-oxobutanoate
PubChem CID17199104
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name2-methoxyethyl 4-[4-(azepane-1-carbonyl)anilino]-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C20H28N2O5/c1-26-14-15-27-19(24)11-10-18(23)21-17-8-6-16(7-9-17)20(25)22-12-4-2-3-5-13-22/h6-9H,2-5,10-15H2,1H3,(H,21,23)
InChIKeyBZRNCBARTZOVMT-UHFFFAOYSA-N
XLogP2.61
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 4-[4-(morpholine-4-carbonyl)anilino]-4-oxobutanoate
CID 17194785
2-methoxyethyl 4-oxo-4-[2-(piperidine-1-carbonyl)anilino]butanoate
CID 17339118
N,N'-bis[4-(piperidine-1-carbonyl)phenyl]nonanediamide
CID 43878316
3-(4-methoxyphenyl)-N-[4-(piperidine-1-carbonyl)phenyl]propanamide
CID 17148804
2-methoxyethyl 4-(4-methylanilino)-4-oxobutanoate
CID 17339062
2-amino-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide;hydrochloride
CID 119278060
4-[3-oxo-3-[4-(pyrrolidine-1-carbonyl)anilino]propyl]benzoic acid
CID 119180120
3-methylsulfonyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 134034714
3-(4-methoxyphenyl)sulfanyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 46533396
N-(2-methoxyethyl)-4-[[2-oxo-2-[4-(pyrrolidine-1-carbonyl)anilino]ethyl]amino]benzamide
CID 54835788
N-(3-methoxypropyl)-4-[[2-oxo-2-[4-(piperidine-1-carbonyl)anilino]ethyl]amino]benzamide
CID 54836675
N-[4-[[2-[4-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]butanamide
CID 54836878

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[4-(azepane-1-carbonyl)anilino]-4-oxobutanoate?
The IUPAC name of 2-methoxyethyl 4-[4-(azepane-1-carbonyl)anilino]-4-oxobutanoate (CID 17199104) is 2-methoxyethyl 4-[4-(azepane-1-carbonyl)anilino]-4-oxobutanoate.
What is the SMILES notation for 2-methoxyethyl 4-[4-(azepane-1-carbonyl)anilino]-4-oxobutanoate?
The canonical SMILES for 2-methoxyethyl 4-[4-(azepane-1-carbonyl)anilino]-4-oxobutanoate is COCCOC(=O)CCC(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1.
What is the InChIKey of 2-methoxyethyl 4-[4-(azepane-1-carbonyl)anilino]-4-oxobutanoate?
The InChIKey is BZRNCBARTZOVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-26-14-15-27-19(24)11-10-18(23)21-17-8-6-16(7-9-17)20(25)22-12-4-2-3-5-13-22/h6-9H,2-5,10-15H2,1H3,(H,21,23).
What are the key properties of 2-methoxyethyl 4-[4-(azepane-1-carbonyl)anilino]-4-oxobutanoate?
2-methoxyethyl 4-[4-(azepane-1-carbonyl)anilino]-4-oxobutanoate has a molecular weight of 376.45 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[4-(azepane-1-carbonyl)anilino]-4-oxobutanoate is sourced from PubChem (CID 17199104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).