ethyl 3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxopropanoate

C14H17N3O3 — CID 110465453

IUPACethyl 3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1ccc(C2=NCCN2)cc1
InChIInChI=1S/C14H17N3O3/c1-2-20-13(19)9-12(18)17-11-5-3-10(4-6-11)14-15-7-8-16-14/h3-6H,2,7-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyGVLPMSBBRKECIM-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.93
Rot. Bonds5

About ethyl 3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxopropanoate

ethyl 3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxopropanoate (PubChem CID 110465453) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is ethyl 3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxopropanoate
PubChem CID110465453
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Nameethyl 3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1ccc(C2=NCCN2)cc1
InChIInChI=1S/C14H17N3O3/c1-2-20-13(19)9-12(18)17-11-5-3-10(4-6-11)14-15-7-8-16-14/h3-6H,2,7-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyGVLPMSBBRKECIM-UHFFFAOYSA-N
XLogP0.93
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]butanamide
CID 82242863
ethyl 3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylanilino]-3-oxopropanoate
CID 11338495
3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,1-diethylurea
CID 82245950
N-(4-chlorophenyl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]acetamide
CID 127037567
2-(dimethylamino)-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]acetamide
CID 82245947
ethyl 3-anilino-3-oxopropanoate
CID 3016808
2,5-dichloro-1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;dihydrochloride
CID 131880616
1-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[9-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]nonyl]urea;hydrochloride
CID 54601394
N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]benzamide;hydrochloride
CID 44531278
1-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[3-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]-2-hydroxypropyl]urea;hydrochloride
CID 54603683
2-N,6-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]pyridine-2,6-dicarboxamide;dihydrochloride
CID 131876063
N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1-methylpyrazole-4-carboxamide
CID 110461808

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxopropanoate (CID 110465453) is ethyl 3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxopropanoate is CCOC(=O)CC(=O)Nc1ccc(C2=NCCN2)cc1.
What is the InChIKey of ethyl 3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxopropanoate?
The InChIKey is GVLPMSBBRKECIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-2-20-13(19)9-12(18)17-11-5-3-10(4-6-11)14-15-7-8-16-14/h3-6H,2,7-9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of ethyl 3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxopropanoate?
ethyl 3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxopropanoate has a molecular weight of 275.31 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxopropanoate is sourced from PubChem (CID 110465453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).