[2-(2-chlorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]pent-2-enoate

C20H28ClN5O3 — CID 154613544

IUPAC[2-(2-chlorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]pent-2-enoate
SMILESCC/C(N)=C(C(=O)OCC(=O)c1ccccc1Cl)/C(N)=N/CCN1CCNCC1
InChIInChI=1S/C20H28ClN5O3/c1-2-16(22)18(19(23)25-9-12-26-10-7-24-8-11-26)20(28)29-13-17(27)14-5-3-4-6-15(14)21/h3-6,24H,2,7-13,22H2,1H3,(H2,23,25)/b18-16+
InChIKeyIAOBRVFGZZXQAJ-FBMGVBCBSA-N
MW421.93 g/mol
LogP0.95
Rot. Bonds9

About [2-(2-chlorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]pent-2-enoate

[2-(2-chlorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]pent-2-enoate (PubChem CID 154613544) has the molecular formula C20H28ClN5O3 and a molecular weight of 421.93 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]pent-2-enoate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]pent-2-enoate
PubChem CID154613544
Molecular FormulaC20H28ClN5O3
Molecular Weight421.93 g/mol
Exact Mass421.19
IUPAC Name[2-(2-chlorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]pent-2-enoate
SMILESCC/C(N)=C(C(=O)OCC(=O)c1ccccc1Cl)/C(N)=N/CCN1CCNCC1
InChIInChI=1S/C20H28ClN5O3/c1-2-16(22)18(19(23)25-9-12-26-10-7-24-8-11-26)20(28)29-13-17(27)14-5-3-4-6-15(14)21/h3-6,24H,2,7-13,22H2,1H3,(H2,23,25)/b18-16+
InChIKeyIAOBRVFGZZXQAJ-FBMGVBCBSA-N
XLogP0.95
TPSA123.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]pent-2-enoate?
The IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]pent-2-enoate (CID 154613544) is [2-(2-chlorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]pent-2-enoate.
What is the SMILES notation for [2-(2-chlorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]pent-2-enoate?
The canonical SMILES for [2-(2-chlorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]pent-2-enoate is CC/C(N)=C(C(=O)OCC(=O)c1ccccc1Cl)/C(N)=N/CCN1CCNCC1.
What is the InChIKey of [2-(2-chlorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]pent-2-enoate?
The InChIKey is IAOBRVFGZZXQAJ-FBMGVBCBSA-N. The full InChI is InChI=1S/C20H28ClN5O3/c1-2-16(22)18(19(23)25-9-12-26-10-7-24-8-11-26)20(28)29-13-17(27)14-5-3-4-6-15(14)21/h3-6,24H,2,7-13,22H2,1H3,(H2,23,25)/b18-16+.
What are the key properties of [2-(2-chlorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]pent-2-enoate?
[2-(2-chlorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]pent-2-enoate has a molecular weight of 421.93 g/mol, XLogP of 0.95, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]pent-2-enoate is sourced from PubChem (CID 154613544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).