ethyl (E)-3-[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]phenyl]prop-2-enoate

C19H24N2O4 — CID 39978980

IUPACethyl (E)-3-[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)CN2CCCCCC2=O)cc1
InChIInChI=1S/C19H24N2O4/c1-2-25-19(24)12-9-15-7-10-16(11-8-15)20-17(22)14-21-13-5-3-4-6-18(21)23/h7-12H,2-6,13-14H2,1H3,(H,20,22)/b12-9+
InChIKeyQYLDQIGIIOSBCP-FMIVXFBMSA-N
MW344.41 g/mol
LogP2.60
Rot. Bonds6

About ethyl (E)-3-[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]phenyl]prop-2-enoate (PubChem CID 39978980) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]phenyl]prop-2-enoate
PubChem CID39978980
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Nameethyl (E)-3-[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)CN2CCCCCC2=O)cc1
InChIInChI=1S/C19H24N2O4/c1-2-25-19(24)12-9-15-7-10-16(11-8-15)20-17(22)14-21-13-5-3-4-6-18(21)23/h7-12H,2-6,13-14H2,1H3,(H,20,22)/b12-9+
InChIKeyQYLDQIGIIOSBCP-FMIVXFBMSA-N
XLogP2.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[4-[[2-(2-oxopiperidin-1-yl)acetyl]amino]phenyl]prop-2-enoate
CID 78860990
ethyl (E)-3-[4-[[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetyl]amino]phenyl]prop-2-enoate
CID 18127350
4-[[2-(2-oxopiperidin-1-yl)acetyl]amino]benzamide
CID 110689860
ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate
CID 66815552
[2-(4-ethylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727959
ethyl (E)-3-[4-[[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]amino]phenyl]prop-2-enoate
CID 46444711
(E)-3-(4-fluorophenyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]prop-2-enehydrazide
CID 9219034
ethyl 3-[4-[[1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate
CID 55759244
ethyl (E)-3-[4-(thiomorpholine-4-carbonylamino)phenyl]prop-2-enoate
CID 47040152
N-(4-methoxy-3-methylphenyl)-2-(2-oxopiperidin-1-yl)acetamide
CID 87032394
methyl 4-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]benzoate
CID 9068811
ethyl (E)-3-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]phenyl]prop-2-enoate
CID 46404124

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]phenyl]prop-2-enoate (CID 39978980) is ethyl (E)-3-[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)CN2CCCCCC2=O)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]phenyl]prop-2-enoate?
The InChIKey is QYLDQIGIIOSBCP-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-2-25-19(24)12-9-15-7-10-16(11-8-15)20-17(22)14-21-13-5-3-4-6-18(21)23/h7-12H,2-6,13-14H2,1H3,(H,20,22)/b12-9+.
What are the key properties of ethyl (E)-3-[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]phenyl]prop-2-enoate has a molecular weight of 344.41 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 39978980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).