[2-(3-oxo-1-phenylprop-1-en-2-yl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate

C24H27N3O3 — CID 173425053

IUPAC[2-(3-oxo-1-phenylprop-1-en-2-yl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate
SMILES[H]/N=C(\N)N1CCC(CCC(=O)Oc2ccccc2C(C=O)=Cc2ccccc2)CC1
InChIInChI=1S/C24H27N3O3/c25-24(26)27-14-12-18(13-15-27)10-11-23(29)30-22-9-5-4-8-21(22)20(17-28)16-19-6-2-1-3-7-19/h1-9,16-18H,10-15H2,(H3,25,26)
InChIKeyLJEPVZOYYJJREN-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.72
Rot. Bonds7

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

[2-(3-oxo-1-phenylprop-1-en-2-yl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate (PubChem CID 173425053) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is [2-(3-oxo-1-phenylprop-1-en-2-yl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate.

Molecular Properties

Compound Name[2-(3-oxo-1-phenylprop-1-en-2-yl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate
PubChem CID173425053
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name[2-(3-oxo-1-phenylprop-1-en-2-yl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate
SMILES[H]/N=C(\N)N1CCC(CCC(=O)Oc2ccccc2C(C=O)=Cc2ccccc2)CC1
InChIInChI=1S/C24H27N3O3/c25-24(26)27-14-12-18(13-15-27)10-11-23(29)30-22-9-5-4-8-21(22)20(17-28)16-19-6-2-1-3-7-19/h1-9,16-18H,10-15H2,(H3,25,26)
InChIKeyLJEPVZOYYJJREN-UHFFFAOYSA-N
XLogP3.72
TPSA96.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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Related Compounds

phenyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride
CID 70508389
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride
CID 70509856
phenylmethoxycarbonyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate
CID 88720114
(2-methoxy-4-prop-2-enylphenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride
CID 13289619
(4-methylphenyl) 4-(1-carbamimidoylpiperidin-4-yl)butanoate
CID 15583522
(4-cyanophenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate
CID 13188154
4-(3-amino-3-iminopropyl)piperidine-1-carboximidamide
CID 142657807
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
4-(2-fluoroethyl)piperidine-1-carboximidamide
CID 121201056
[5-[4-[3-(1-carbamimidoylpiperidin-4-yl)propanoyl]piperazine-1-carbonyl]oxycyclooctyl] 4-[3-(1-carbamimidoylpiperidin-4-yl)propanoyl]piperazine-1-carboxylate
CID 18397345
3-[1-(2-hydroxybenzoyl)piperidin-4-yl]propanoic acid
CID 62216443
4-(3-methylbutyl)piperidine-1-carboximidamide
CID 21018807

Frequently Asked Questions

What is the IUPAC name of [2-(3-oxo-1-phenylprop-1-en-2-yl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate?
The IUPAC name of [2-(3-oxo-1-phenylprop-1-en-2-yl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate (CID 173425053) is [2-(3-oxo-1-phenylprop-1-en-2-yl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate.
What is the SMILES notation for [2-(3-oxo-1-phenylprop-1-en-2-yl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate?
The canonical SMILES for [2-(3-oxo-1-phenylprop-1-en-2-yl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate is [H]/N=C(\N)N1CCC(CCC(=O)Oc2ccccc2C(C=O)=Cc2ccccc2)CC1.
What is the InChIKey of [2-(3-oxo-1-phenylprop-1-en-2-yl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate?
The InChIKey is LJEPVZOYYJJREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c25-24(26)27-14-12-18(13-15-27)10-11-23(29)30-22-9-5-4-8-21(22)20(17-28)16-19-6-2-1-3-7-19/h1-9,16-18H,10-15H2,(H3,25,26).
What are the key properties of [2-(3-oxo-1-phenylprop-1-en-2-yl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate?
[2-(3-oxo-1-phenylprop-1-en-2-yl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate has a molecular weight of 405.50 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-oxo-1-phenylprop-1-en-2-yl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate is sourced from PubChem (CID 173425053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).