ethyl (E)-3-[4-[[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate

C23H25N3O4 — CID 39692779

IUPACethyl (E)-3-[4-[[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)C2CCN(C(=O)c3ccncc3)CC2)cc1
InChIInChI=1S/C23H25N3O4/c1-2-30-21(27)8-5-17-3-6-20(7-4-17)25-22(28)18-11-15-26(16-12-18)23(29)19-9-13-24-14-10-19/h3-10,13-14,18H,2,11-12,15-16H2,1H3,(H,25,28)/b8-5+
InChIKeyWWKVWJLFHFUBLO-VMPITWQZSA-N
MW407.47 g/mol
LogP3.15
Rot. Bonds6

About ethyl (E)-3-[4-[[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate (PubChem CID 39692779) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate
PubChem CID39692779
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Nameethyl (E)-3-[4-[[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)C2CCN(C(=O)c3ccncc3)CC2)cc1
InChIInChI=1S/C23H25N3O4/c1-2-30-21(27)8-5-17-3-6-20(7-4-17)25-22(28)18-11-15-26(16-12-18)23(29)19-9-13-24-14-10-19/h3-10,13-14,18H,2,11-12,15-16H2,1H3,(H,25,28)/b8-5+
InChIKeyWWKVWJLFHFUBLO-VMPITWQZSA-N
XLogP3.15
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-oxo-4-[4-(pyridin-4-ylcarbamoyl)piperidin-1-yl]butanoate
CID 139642128
ethyl 3-[4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoate
CID 55686083
ethyl (E)-3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]phenyl]prop-2-enoate
CID 47040227
ethyl (E)-3-[4-(imidazole-1-carbonylamino)phenyl]prop-2-enoate
CID 81252099
ethyl 3-[4-[[1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate
CID 55759244
ethyl (E)-3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoate
CID 86603645
1-[4-(cyclopropanecarbonylamino)benzoyl]-N-ethylpiperidine-4-carboxamide
CID 32994989
N-pyridin-4-yl-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 41373176
N-(4-ethylphenyl)-1-(4-methylbenzoyl)piperidine-4-carboxamide
CID 113006644
1-[(E)-3-phenylprop-2-enoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]piperidine-4-carboxamide
CID 46693006
ethyl (E)-3-[4-[[(2R)-2-methylmorpholine-4-carbonyl]amino]phenyl]prop-2-enoate
CID 94163940
ethyl 3-[4-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]phenyl]prop-2-enoate
CID 91291914

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate (CID 39692779) is ethyl (E)-3-[4-[[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)C2CCN(C(=O)c3ccncc3)CC2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate?
The InChIKey is WWKVWJLFHFUBLO-VMPITWQZSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-2-30-21(27)8-5-17-3-6-20(7-4-17)25-22(28)18-11-15-26(16-12-18)23(29)19-9-13-24-14-10-19/h3-10,13-14,18H,2,11-12,15-16H2,1H3,(H,25,28)/b8-5+.
What are the key properties of ethyl (E)-3-[4-[[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate has a molecular weight of 407.47 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 39692779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).