ethyl 4-[4-(3-phenylpropanoylamino)butanoylamino]piperidine-1-carboxylate

C21H31N3O4 — CID 39611703

IUPACethyl 4-[4-(3-phenylpropanoylamino)butanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCCNC(=O)CCc2ccccc2)CC1
InChIInChI=1S/C21H31N3O4/c1-2-28-21(27)24-15-12-18(13-16-24)23-20(26)9-6-14-22-19(25)11-10-17-7-4-3-5-8-17/h3-5,7-8,18H,2,6,9-16H2,1H3,(H,22,25)(H,23,26)
InChIKeyFIQAZCBKCYLNHC-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.25
Rot. Bonds9

About ethyl 4-[4-(3-phenylpropanoylamino)butanoylamino]piperidine-1-carboxylate

ethyl 4-[4-(3-phenylpropanoylamino)butanoylamino]piperidine-1-carboxylate (PubChem CID 39611703) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is ethyl 4-[4-(3-phenylpropanoylamino)butanoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(3-phenylpropanoylamino)butanoylamino]piperidine-1-carboxylate
PubChem CID39611703
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Nameethyl 4-[4-(3-phenylpropanoylamino)butanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCCNC(=O)CCc2ccccc2)CC1
InChIInChI=1S/C21H31N3O4/c1-2-28-21(27)24-15-12-18(13-16-24)23-20(26)9-6-14-22-19(25)11-10-17-7-4-3-5-8-17/h3-5,7-8,18H,2,6,9-16H2,1H3,(H,22,25)(H,23,26)
InChIKeyFIQAZCBKCYLNHC-UHFFFAOYSA-N
XLogP2.25
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-(4-methylphenyl)propanoylamino]piperidine-1-carboxylate
CID 24554705
ethyl 4-[[2-(3-phenylpropylamino)acetyl]amino]piperidine-1-carboxylate
CID 109003707
ethyl 4-[acetyl-[2-(3-phenylpropanoylamino)ethyl]amino]piperidine-1-carboxylate
CID 113056382
ethyl 4-oxo-4-[[1-(3-phenylpropanoyl)piperidin-4-yl]amino]butanoate
CID 108566087
ethyl 4-(3-pyridin-3-ylpropanoylamino)piperidine-1-carboxylate
CID 31369357
ethyl 4-[4-[(2-benzamidobenzoyl)amino]butanoylamino]piperidine-1-carboxylate
CID 39610496
ethyl 4-[4-(4-tert-butylphenyl)butanoylamino]piperidine-1-carboxylate
CID 110355792
ethyl 4-[[N-ethyl-N'-[2-oxo-2-(2-phenylethylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328215
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
ethyl 4-(3-phenoxypropanoylamino)piperidine-1-carboxylate
CID 31542229
ethyl 4-[4-[(2,4-dimethylbenzoyl)amino]butanoylamino]piperidine-1-carboxylate
CID 39611649
ethyl 4-[4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate
CID 39028323

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-phenylpropanoylamino)butanoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(3-phenylpropanoylamino)butanoylamino]piperidine-1-carboxylate (CID 39611703) is ethyl 4-[4-(3-phenylpropanoylamino)butanoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(3-phenylpropanoylamino)butanoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(3-phenylpropanoylamino)butanoylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CCCNC(=O)CCc2ccccc2)CC1.
What is the InChIKey of ethyl 4-[4-(3-phenylpropanoylamino)butanoylamino]piperidine-1-carboxylate?
The InChIKey is FIQAZCBKCYLNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-2-28-21(27)24-15-12-18(13-16-24)23-20(26)9-6-14-22-19(25)11-10-17-7-4-3-5-8-17/h3-5,7-8,18H,2,6,9-16H2,1H3,(H,22,25)(H,23,26).
What are the key properties of ethyl 4-[4-(3-phenylpropanoylamino)butanoylamino]piperidine-1-carboxylate?
ethyl 4-[4-(3-phenylpropanoylamino)butanoylamino]piperidine-1-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-phenylpropanoylamino)butanoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 39611703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).