benzyl 3-[[1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate

C24H27N3O4 — CID 10047813

IUPACbenzyl 3-[[1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate
SMILESO=C(CCNC(=O)C1CCCN(C(=O)/C=C/c2ccncc2)C1)OCc1ccccc1
InChIInChI=1S/C24H27N3O4/c28-22(9-8-19-10-13-25-14-11-19)27-16-4-7-21(17-27)24(30)26-15-12-23(29)31-18-20-5-2-1-3-6-20/h1-3,5-6,8-11,13-14,21H,4,7,12,15-18H2,(H,26,30)/b9-8+
InChIKeyCNGJZIYPLREUDO-CMDGGOBGSA-N
MW421.50 g/mol
LogP2.58
Rot. Bonds8

About benzyl 3-[[1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate

benzyl 3-[[1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate (PubChem CID 10047813) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is benzyl 3-[[1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[[1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate
PubChem CID10047813
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Namebenzyl 3-[[1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate
SMILESO=C(CCNC(=O)C1CCCN(C(=O)/C=C/c2ccncc2)C1)OCc1ccccc1
InChIInChI=1S/C24H27N3O4/c28-22(9-8-19-10-13-25-14-11-19)27-16-4-7-21(17-27)24(30)26-15-12-23(29)31-18-20-5-2-1-3-6-20/h1-3,5-6,8-11,13-14,21H,4,7,12,15-18H2,(H,26,30)/b9-8+
InChIKeyCNGJZIYPLREUDO-CMDGGOBGSA-N
XLogP2.58
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.58
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

benzyl 3-[[1-[2-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]acetyl]piperidine-3-carbonyl]amino]propanoate
CID 19926176
benzyl 3-[[1-[(2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]propanoate
CID 10482933
benzyl 3-[[(3R)-pyrrolidine-3-carbonyl]amino]propanoate
CID 54157501
(3R)-1-acetyl-N-(2-phenylmethoxyethyl)piperidine-3-carboxamide
CID 97197580
N-cyclohexyl-1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-3-carboxamide
CID 75417785
1-[(E)-3-(4-aminophenyl)prop-2-enoyl]-N-methylpiperidine-3-carboxamide
CID 103195240
(E)-3-phenyl-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]prop-2-en-1-one
CID 125018008
(E)-1-(azepan-1-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 724601
N-(5-aminopentyl)-1-(3-phenylpropanoyl)piperidine-3-carboxamide
CID 154967018
1-(3-aminopiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 61295900
butyl 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate
CID 70092628
(3S)-1-N-cyclohexyl-3-N-(2-phenylethyl)piperidine-1,3-dicarboxamide
CID 7435336

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate?
The IUPAC name of benzyl 3-[[1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate (CID 10047813) is benzyl 3-[[1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate.
What is the SMILES notation for benzyl 3-[[1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate?
The canonical SMILES for benzyl 3-[[1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate is O=C(CCNC(=O)C1CCCN(C(=O)/C=C/c2ccncc2)C1)OCc1ccccc1.
What is the InChIKey of benzyl 3-[[1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate?
The InChIKey is CNGJZIYPLREUDO-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H27N3O4/c28-22(9-8-19-10-13-25-14-11-19)27-16-4-7-21(17-27)24(30)26-15-12-23(29)31-18-20-5-2-1-3-6-20/h1-3,5-6,8-11,13-14,21H,4,7,12,15-18H2,(H,26,30)/b9-8+.
What are the key properties of benzyl 3-[[1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate?
benzyl 3-[[1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate has a molecular weight of 421.50 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate is sourced from PubChem (CID 10047813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).