[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride

C24H28ClN3O3 — CID 70509856

IUPAC[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCC(CCC(=O)Oc2ccccc2C=CC(=O)c2ccccc2)CC1
InChIInChI=1S/C24H27N3O3.ClH/c25-24(26)27-16-14-18(15-17-27)10-13-23(29)30-22-9-5-4-8-20(22)11-12-21(28)19-6-2-1-3-7-19;/h1-9,11-12,18H,10,13-17H2,(H3,25,26);1H
InChIKeyJVFFSAUFOGUIDO-UHFFFAOYSA-N
MW441.96 g/mol
LogP4.30
Rot. Bonds7

About [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride

[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride (PubChem CID 70509856) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride.

Molecular Properties

Compound Name[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride
PubChem CID70509856
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Name[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCC(CCC(=O)Oc2ccccc2C=CC(=O)c2ccccc2)CC1
InChIInChI=1S/C24H27N3O3.ClH/c25-24(26)27-16-14-18(15-17-27)10-13-23(29)30-22-9-5-4-8-20(22)11-12-21(28)19-6-2-1-3-7-19;/h1-9,11-12,18H,10,13-17H2,(H3,25,26);1H
InChIKeyJVFFSAUFOGUIDO-UHFFFAOYSA-N
XLogP4.30
TPSA96.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride?
The IUPAC name of [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride (CID 70509856) is [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride.
What is the SMILES notation for [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride?
The canonical SMILES for [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride is Cl.[H]/N=C(\N)N1CCC(CCC(=O)Oc2ccccc2C=CC(=O)c2ccccc2)CC1.
What is the InChIKey of [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride?
The InChIKey is JVFFSAUFOGUIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3.ClH/c25-24(26)27-16-14-18(15-17-27)10-13-23(29)30-22-9-5-4-8-20(22)11-12-21(28)19-6-2-1-3-7-19;/h1-9,11-12,18H,10,13-17H2,(H3,25,26);1H.
What are the key properties of [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride?
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride has a molecular weight of 441.96 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride is sourced from PubChem (CID 70509856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).