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

C20H28ClN5O3 — CID 160762902

IUPAC[2-(2-chlorophenyl)-2-oxoethyl] 3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]pent-2-enoate
SMILESCCC(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)
InChIKeyIAOBRVFGZZXQAJ-UHFFFAOYSA-N
MW421.93 g/mol
LogP0.95
Rot. Bonds9

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

[2-(2-chlorophenyl)-2-oxoethyl] 3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]pent-2-enoate (PubChem CID 160762902) has the molecular formula C20H28ClN5O3 and a molecular weight of 421.93 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-2-oxoethyl] 3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]pent-2-enoate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-2-oxoethyl] 3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]pent-2-enoate
PubChem CID160762902
Molecular FormulaC20H28ClN5O3
Molecular Weight421.93 g/mol
Exact Mass421.19
IUPAC Name[2-(2-chlorophenyl)-2-oxoethyl] 3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]pent-2-enoate
SMILESCCC(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)
InChIKeyIAOBRVFGZZXQAJ-UHFFFAOYSA-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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Related Compounds

[2-(2-chlorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]pent-2-enoate
CID 154613544
[2-(2-chlorophenyl)-2-oxoethyl] 3-amino-2-[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]but-2-enoate
CID 153062083
[2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]but-2-enoate
CID 154613392
[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl] (E)-3-amino-2-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]but-2-enoate
CID 154613585
1-(2-chlorophenyl)-2-piperidin-4-yloxyethanone
CID 116570961
1-(2-methoxyphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064831
1-(2-chloro-4-ethoxyphenyl)-3-piperazin-1-ylpropan-1-one
CID 82267623
2,3-dichloro-N-methyl-N-(2-piperazin-1-ylethyl)benzamide
CID 63265748
2,6-dichloro-N-(2-piperazin-1-ylethyl)benzamide
CID 43422024
2,3-dichloro-N-(3-piperazin-1-ylpropyl)benzamide
CID 43443287
2-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]guanidine
CID 101181168
2-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide
CID 119392237

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]pent-2-enoate?
The IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]pent-2-enoate (CID 160762902) is [2-(2-chlorophenyl)-2-oxoethyl] 3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]pent-2-enoate.
What is the SMILES notation for [2-(2-chlorophenyl)-2-oxoethyl] 3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]pent-2-enoate?
The canonical SMILES for [2-(2-chlorophenyl)-2-oxoethyl] 3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]pent-2-enoate is CCC(N)=C(C(=O)OCC(=O)c1ccccc1Cl)/C(N)=N/CCN1CCNCC1.
What is the InChIKey of [2-(2-chlorophenyl)-2-oxoethyl] 3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]pent-2-enoate?
The InChIKey is IAOBRVFGZZXQAJ-UHFFFAOYSA-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).
What are the key properties of [2-(2-chlorophenyl)-2-oxoethyl] 3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]pent-2-enoate?
[2-(2-chlorophenyl)-2-oxoethyl] 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] 3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]pent-2-enoate is sourced from PubChem (CID 160762902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).