ethyl 4-[4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate

C22H31N3O4 — CID 39028323

IUPACethyl 4-[4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCCNC(=O)/C=C/c2cccc(C)c2)CC1
InChIInChI=1S/C22H31N3O4/c1-3-29-22(28)25-14-11-19(12-15-25)24-21(27)8-5-13-23-20(26)10-9-18-7-4-6-17(2)16-18/h4,6-7,9-10,16,19H,3,5,8,11-15H2,1-2H3,(H,23,26)(H,24,27)/b10-9+
InChIKeyOVCXICCINYQJQS-MDZDMXLPSA-N
MW401.51 g/mol
LogP2.64
Rot. Bonds8

About ethyl 4-[4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate

ethyl 4-[4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate (PubChem CID 39028323) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is ethyl 4-[4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate
PubChem CID39028323
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Nameethyl 4-[4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCCNC(=O)/C=C/c2cccc(C)c2)CC1
InChIInChI=1S/C22H31N3O4/c1-3-29-22(28)25-14-11-19(12-15-25)24-21(27)8-5-13-23-20(26)10-9-18-7-4-6-17(2)16-18/h4,6-7,9-10,16,19H,3,5,8,11-15H2,1-2H3,(H,23,26)(H,24,27)/b10-9+
InChIKeyOVCXICCINYQJQS-MDZDMXLPSA-N
XLogP2.64
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate
CID 39028814
ethyl 4-[4-[(2,4-dimethylbenzoyl)amino]butanoylamino]piperidine-1-carboxylate
CID 39611649
N-(3-ethoxypropyl)-3-(3-methylphenyl)prop-2-enamide
CID 102603478
ethyl 4-[4-(3-phenylpropanoylamino)butanoylamino]piperidine-1-carboxylate
CID 39611703
ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 31542176
ethyl 4-[3-(2,5-dimethylanilino)propanoylamino]piperidine-1-carboxylate
CID 109028829
N-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]pentanamide
CID 110822925
ethyl 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoate
CID 76872175
ethyl 4-[[5-methyl-1-(3-methylphenyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate
CID 110372841
ethyl 4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]butanoate
CID 37254949
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883164
ethyl 4-[4-[(4-cyclohexylbenzoyl)amino]butanoylamino]piperidine-1-carboxylate
CID 39610234

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate (CID 39028323) is ethyl 4-[4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CCCNC(=O)/C=C/c2cccc(C)c2)CC1.
What is the InChIKey of ethyl 4-[4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate?
The InChIKey is OVCXICCINYQJQS-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-3-29-22(28)25-14-11-19(12-15-25)24-21(27)8-5-13-23-20(26)10-9-18-7-4-6-17(2)16-18/h4,6-7,9-10,16,19H,3,5,8,11-15H2,1-2H3,(H,23,26)(H,24,27)/b10-9+.
What are the key properties of ethyl 4-[4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate?
ethyl 4-[4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 39028323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).