4-[2-(azepan-1-yl)ethylamino]-4-oxobut-2-enoic acid

C12H20N2O3 — CID 61241160

IUPAC4-[2-(azepan-1-yl)ethylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NCCN1CCCCCC1
InChIInChI=1S/C12H20N2O3/c15-11(5-6-12(16)17)13-7-10-14-8-3-1-2-4-9-14/h5-6H,1-4,7-10H2,(H,13,15)(H,16,17)
InChIKeyHZNOCEKAPQIJBW-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.62
Rot. Bonds5

About 4-[2-(azepan-1-yl)ethylamino]-4-oxobut-2-enoic acid

4-[2-(azepan-1-yl)ethylamino]-4-oxobut-2-enoic acid (PubChem CID 61241160) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)ethylamino]-4-oxobut-2-enoic acid
PubChem CID61241160
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name4-[2-(azepan-1-yl)ethylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NCCN1CCCCCC1
InChIInChI=1S/C12H20N2O3/c15-11(5-6-12(16)17)13-7-10-14-8-3-1-2-4-9-14/h5-6H,1-4,7-10H2,(H,13,15)(H,16,17)
InChIKeyHZNOCEKAPQIJBW-UHFFFAOYSA-N
XLogP0.62
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-oxo-4-(2-piperidin-1-ylethylamino)but-2-enoic acid
CID 94229293
(Z)-4-oxo-4-(4-pyrrolidin-1-ylbutylamino)but-2-enoic acid
CID 82036763
4-oxo-4-[2-(2-oxoazepan-1-yl)ethylamino]but-2-enoic acid
CID 157315369
2-hydroxyimino-N-(2-piperidin-1-ylethyl)acetamide;hydrochloride
CID 85039251
5-[2-(azepan-1-yl)ethylamino]-5-oxopentanoic acid
CID 53211701
(E)-N-(4-pyrrolidin-1-ylbutyl)but-2-enamide
CID 110459707
2-[[(E)-4-(2-morpholin-4-ylethylamino)-4-oxobut-2-enoyl]amino]acetic acid
CID 100926424
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]propylamino]-4-oxobut-2-enoic acid
CID 5381201
N-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide
CID 123154586
N-[2-(4-methylpiperazin-1-yl)ethyl]but-2-enamide
CID 112724016
N-[2-(azepan-1-yl)ethyl]-4-hydroxybutanamide
CID 79193390
(Z)-4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxobut-2-enoic acid
CID 92542312

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-yl)ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[2-(azepan-1-yl)ethylamino]-4-oxobut-2-enoic acid (CID 61241160) is 4-[2-(azepan-1-yl)ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[2-(azepan-1-yl)ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[2-(azepan-1-yl)ethylamino]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)NCCN1CCCCCC1.
What is the InChIKey of 4-[2-(azepan-1-yl)ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is HZNOCEKAPQIJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c15-11(5-6-12(16)17)13-7-10-14-8-3-1-2-4-9-14/h5-6H,1-4,7-10H2,(H,13,15)(H,16,17).
What are the key properties of 4-[2-(azepan-1-yl)ethylamino]-4-oxobut-2-enoic acid?
4-[2-(azepan-1-yl)ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 240.30 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-1-yl)ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 61241160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).