ethyl (E)-3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]phenyl]prop-2-enoate

C21H27N3O4 — CID 47040227

IUPACethyl (E)-3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)NC2CCN(C(=O)C3CC3)CC2)cc1
InChIInChI=1S/C21H27N3O4/c1-2-28-19(25)10-5-15-3-8-17(9-4-15)22-21(27)23-18-11-13-24(14-12-18)20(26)16-6-7-16/h3-5,8-10,16,18H,2,6-7,11-14H2,1H3,(H2,22,23,27)/b10-5+
InChIKeyUGXHXRINMZBNFI-BJMVGYQFSA-N
MW385.46 g/mol
LogP2.79
Rot. Bonds6

About ethyl (E)-3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]phenyl]prop-2-enoate (PubChem CID 47040227) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]phenyl]prop-2-enoate
PubChem CID47040227
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Nameethyl (E)-3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)NC2CCN(C(=O)C3CC3)CC2)cc1
InChIInChI=1S/C21H27N3O4/c1-2-28-19(25)10-5-15-3-8-17(9-4-15)22-21(27)23-18-11-13-24(14-12-18)20(26)16-6-7-16/h3-5,8-10,16,18H,2,6-7,11-14H2,1H3,(H2,22,23,27)/b10-5+
InChIKeyUGXHXRINMZBNFI-BJMVGYQFSA-N
XLogP2.79
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]phenyl]prop-2-enoate
CID 91291914
ethyl (E)-3-[4-(thiomorpholine-4-carbonylamino)phenyl]prop-2-enoate
CID 47040152
ethyl (E)-3-[4-[[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate
CID 39692779
ethyl 3-[4-[[1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate
CID 55759244
ethyl 3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate
CID 169480970
ethyl 4-[(4-ethoxycarbonyloxyphenyl)carbamoylamino]piperidine-1-carboxylate
CID 108865690
N-[3-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]-4-methylphenyl]propanamide
CID 47041686
ethyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]prop-2-enoate
CID 86674531
ethyl (E)-3-[4-[[(2R)-2-methylmorpholine-4-carbonyl]amino]phenyl]prop-2-enoate
CID 94163940
ethyl (E)-3-[4-[[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetyl]amino]phenyl]prop-2-enoate
CID 18127350
ethyl 3-[4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoate
CID 55686083
ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 31542176

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]phenyl]prop-2-enoate (CID 47040227) is ethyl (E)-3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)NC2CCN(C(=O)C3CC3)CC2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]phenyl]prop-2-enoate?
The InChIKey is UGXHXRINMZBNFI-BJMVGYQFSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-2-28-19(25)10-5-15-3-8-17(9-4-15)22-21(27)23-18-11-13-24(14-12-18)20(26)16-6-7-16/h3-5,8-10,16,18H,2,6-7,11-14H2,1H3,(H2,22,23,27)/b10-5+.
What are the key properties of ethyl (E)-3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]phenyl]prop-2-enoate has a molecular weight of 385.46 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 47040227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).