ethyl (Z)-3-[2-chloro-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate

C20H25ClN4O5 — CID 135802217

IUPACethyl (Z)-3-[2-chloro-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/C=N/C1CC1)=C(\O)c1cc([N+](=O)[O-])c(N2CCN(C)CC2)cc1Cl
InChIInChI=1S/C20H25ClN4O5/c1-3-30-20(27)15(12-22-13-4-5-13)19(26)14-10-18(25(28)29)17(11-16(14)21)24-8-6-23(2)7-9-24/h10-13,26H,3-9H2,1-2H3/b19-15-,22-12+
InChIKeyLJLJYHWMPFDGEV-YQNFHLPDSA-N
MW436.90 g/mol
LogP3.07
Rot. Bonds7

About ethyl (Z)-3-[2-chloro-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate

ethyl (Z)-3-[2-chloro-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate (PubChem CID 135802217) has the molecular formula C20H25ClN4O5 and a molecular weight of 436.90 g/mol. Its IUPAC name is ethyl (Z)-3-[2-chloro-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[2-chloro-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
PubChem CID135802217
Molecular FormulaC20H25ClN4O5
Molecular Weight436.90 g/mol
Exact Mass436.15
IUPAC Nameethyl (Z)-3-[2-chloro-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/C=N/C1CC1)=C(\O)c1cc([N+](=O)[O-])c(N2CCN(C)CC2)cc1Cl
InChIInChI=1S/C20H25ClN4O5/c1-3-30-20(27)15(12-22-13-4-5-13)19(26)14-10-18(25(28)29)17(11-16(14)21)24-8-6-23(2)7-9-24/h10-13,26H,3-9H2,1-2H3/b19-15-,22-12+
InChIKeyLJLJYHWMPFDGEV-YQNFHLPDSA-N
XLogP3.07
TPSA108.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(5-chloro-2,3,4-trifluorophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
CID 149163312
diethyl 2-[[[(E)-3-(2,4-dichloro-5-nitrophenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enylidene]amino]methylidene]propanedioate
CID 135538558
ethyl 3-(2,4-dichloro-5-nitrophenyl)-2-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yliminomethyl)-3-hydroxyprop-2-enoate
CID 136882541
ethyl 3-(2-chlorophenyl)-2-(cyclohexyliminomethyl)-3-hydroxyprop-2-enoate
CID 136914906
ethyl (Z)-3-(3-bromo-2,4,5-trifluorophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
CID 135406438
ethyl 3-(4-bromo-2-fluoro-5-methylphenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
CID 157375204
methyl (E)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate
CID 135475707
methyl 2-chloro-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5-nitrobenzoate
CID 133389042
ethyl 2-(cyclopropyliminomethyl)-3-hydroxy-3-(2,4,4-trifluoro-6-methylcyclohexa-1,5-dien-1-yl)prop-2-enoate
CID 151025195
ethyl 3-(2-chloro-5-iodo-3-nitrophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)prop-2-enoate
CID 159851693
ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[[(3R)-oxolan-3-yl]iminomethyl]prop-2-enoate
CID 148545917
ethyl 2-methoxy-4-(4-methylpiperidin-1-yl)-5-nitrobenzoate
CID 50879139

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[2-chloro-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl (Z)-3-[2-chloro-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate (CID 135802217) is ethyl (Z)-3-[2-chloro-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[2-chloro-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[2-chloro-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate is CCOC(=O)C(/C=N/C1CC1)=C(\O)c1cc([N+](=O)[O-])c(N2CCN(C)CC2)cc1Cl.
What is the InChIKey of ethyl (Z)-3-[2-chloro-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate?
The InChIKey is LJLJYHWMPFDGEV-YQNFHLPDSA-N. The full InChI is InChI=1S/C20H25ClN4O5/c1-3-30-20(27)15(12-22-13-4-5-13)19(26)14-10-18(25(28)29)17(11-16(14)21)24-8-6-23(2)7-9-24/h10-13,26H,3-9H2,1-2H3/b19-15-,22-12+.
What are the key properties of ethyl (Z)-3-[2-chloro-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate?
ethyl (Z)-3-[2-chloro-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate has a molecular weight of 436.90 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[2-chloro-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate is sourced from PubChem (CID 135802217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).