[2-(2-chlorophenyl)-2-oxoethyl] 3-amino-2-[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]but-2-enoate

C20H27ClN4O4 — CID 153062083

IUPAC[2-(2-chlorophenyl)-2-oxoethyl] 3-amino-2-[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]but-2-enoate
SMILESCC(N)=C(C(=O)OCC(=O)c1ccccc1Cl)/C(N)=N/CCCN1CCOCC1
InChIInChI=1S/C20H27ClN4O4/c1-14(22)18(19(23)24-7-4-8-25-9-11-28-12-10-25)20(27)29-13-17(26)15-5-2-3-6-16(15)21/h2-3,5-6H,4,7-13,22H2,1H3,(H2,23,24)
InChIKeyRIRTVLWPAFGOSS-UHFFFAOYSA-N
MW422.91 g/mol
LogP1.38
Rot. Bonds9

About [2-(2-chlorophenyl)-2-oxoethyl] 3-amino-2-[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]but-2-enoate

[2-(2-chlorophenyl)-2-oxoethyl] 3-amino-2-[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]but-2-enoate (PubChem CID 153062083) has the molecular formula C20H27ClN4O4 and a molecular weight of 422.91 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-2-oxoethyl] 3-amino-2-[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]but-2-enoate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-2-oxoethyl] 3-amino-2-[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]but-2-enoate
PubChem CID153062083
Molecular FormulaC20H27ClN4O4
Molecular Weight422.91 g/mol
Exact Mass422.17
IUPAC Name[2-(2-chlorophenyl)-2-oxoethyl] 3-amino-2-[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]but-2-enoate
SMILESCC(N)=C(C(=O)OCC(=O)c1ccccc1Cl)/C(N)=N/CCCN1CCOCC1
InChIInChI=1S/C20H27ClN4O4/c1-14(22)18(19(23)24-7-4-8-25-9-11-28-12-10-25)20(27)29-13-17(26)15-5-2-3-6-16(15)21/h2-3,5-6H,4,7-13,22H2,1H3,(H2,23,24)
InChIKeyRIRTVLWPAFGOSS-UHFFFAOYSA-N
XLogP1.38
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Related Compounds

[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl] (E)-3-amino-2-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]but-2-enoate
CID 154613585
[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'-(2-piperazin-1-ylethyl)carbamimidoyl]pent-2-enoate
CID 160762902
2-chloro-N-(2-morpholin-4-ylethyl)benzamide
CID 799090
(2-amino-4,5-difluorophenyl)-(2-chlorophenyl)methanone;[2-amino-5-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-(2-chlorophenyl)methanone
CID 157172448
4-(2-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide
CID 111177377
4-(2-chlorophenyl)-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-4-oxobutanamide
CID 110625338
N'-(3-morpholin-4-ylpropyl)propanimidamide
CID 63175512
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-(4-morpholin-4-ylbutyl)guanidine
CID 111883185
CID 87804382
CID 87804382
2-chloro-N'-(3-morpholin-4-ylpropyl)ethanimidamide;hydrochloride
CID 54610602
2-chloro-N-(2-morpholin-4-ylethoxy)benzenecarboximidoyl chloride;hydrochloride
CID 162073903

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 3-amino-2-[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]but-2-enoate?
The IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 3-amino-2-[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]but-2-enoate (CID 153062083) is [2-(2-chlorophenyl)-2-oxoethyl] 3-amino-2-[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]but-2-enoate.
What is the SMILES notation for [2-(2-chlorophenyl)-2-oxoethyl] 3-amino-2-[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]but-2-enoate?
The canonical SMILES for [2-(2-chlorophenyl)-2-oxoethyl] 3-amino-2-[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]but-2-enoate is CC(N)=C(C(=O)OCC(=O)c1ccccc1Cl)/C(N)=N/CCCN1CCOCC1.
What is the InChIKey of [2-(2-chlorophenyl)-2-oxoethyl] 3-amino-2-[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]but-2-enoate?
The InChIKey is RIRTVLWPAFGOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O4/c1-14(22)18(19(23)24-7-4-8-25-9-11-28-12-10-25)20(27)29-13-17(26)15-5-2-3-6-16(15)21/h2-3,5-6H,4,7-13,22H2,1H3,(H2,23,24).
What are the key properties of [2-(2-chlorophenyl)-2-oxoethyl] 3-amino-2-[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]but-2-enoate?
[2-(2-chlorophenyl)-2-oxoethyl] 3-amino-2-[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]but-2-enoate has a molecular weight of 422.91 g/mol, XLogP of 1.38, 9 rotatable bonds, 2 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'-(3-morpholin-4-ylpropyl)carbamimidoyl]but-2-enoate is sourced from PubChem (CID 153062083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).