2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid

C14H18N2O3 — CID 141207482

IUPAC2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C14H18N2O3/c17-13(14(18)19)16-8-4-7-15(9-10-16)11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,18,19)
InChIKeyLAVLKVWYXTVIET-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.81
Rot. Bonds2

About 2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid

2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid (PubChem CID 141207482) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid
PubChem CID141207482
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C14H18N2O3/c17-13(14(18)19)16-8-4-7-15(9-10-16)11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,18,19)
InChIKeyLAVLKVWYXTVIET-UHFFFAOYSA-N
XLogP0.81
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-benzylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987856
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
2-amino-1-(4-benzylpiperazin-1-yl)ethanone;2-amino-1-piperidin-1-ylethanone
CID 143109994
(1-aminocyclopropyl)-(4-benzyl-1,4-diazepan-1-yl)methanone
CID 119399365
ethenyl 4-benzyl-1,4-diazepane-1-carboxylate
CID 170423164
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
(1-aminocyclopropyl)-(4-benzyl-1,4-diazepan-1-yl)methanone;dihydrochloride
CID 119399364
(2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride
CID 119399410
2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002010
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
1-(4-benzyl-1,4-diazepan-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 10568410

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid?
The IUPAC name of 2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid (CID 141207482) is 2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid is O=C(O)C(=O)N1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid?
The InChIKey is LAVLKVWYXTVIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c17-13(14(18)19)16-8-4-7-15(9-10-16)11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,18,19).
What are the key properties of 2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid?
2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid has a molecular weight of 262.31 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid is sourced from PubChem (CID 141207482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).