methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate

C22H24N4O5 — CID 17313314

IUPACmethyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H24N4O5/c1-24-10-12-25(13-11-24)20-8-7-17(22(28)31-2)15-19(20)23-21(27)9-6-16-4-3-5-18(14-16)26(29)30/h3-9,14-15H,10-13H2,1-2H3,(H,23,27)/b9-6+
InChIKeyIGAPDHPMFSTLGJ-RMKNXTFCSA-N
MW424.46 g/mol
LogP2.79
Rot. Bonds6

About methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate

methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate (PubChem CID 17313314) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate
PubChem CID17313314
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Namemethyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H24N4O5/c1-24-10-12-25(13-11-24)20-8-7-17(22(28)31-2)15-19(20)23-21(27)9-6-16-4-3-5-18(14-16)26(29)30/h3-9,14-15H,10-13H2,1-2H3,(H,23,27)/b9-6+
InChIKeyIGAPDHPMFSTLGJ-RMKNXTFCSA-N
XLogP2.79
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 17335675
dimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate
CID 1371219
methyl 4-(4-methylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate
CID 17274872
(E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 18082525
methyl 3-[(3-nitrobenzoyl)amino]-4-pyrrolidin-1-ylbenzoate
CID 55516795
(E)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 27898811
4-chloro-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292109
1-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazole-5-carboxylic acid
CID 19405975
methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate
CID 6457150
(E)-N-(1-methylpiperidin-4-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 98271556
methyl 3-[(3-iodobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6457104
methyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 17092150

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate (CID 17313314) is methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate is COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is IGAPDHPMFSTLGJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-24-10-12-25(13-11-24)20-8-7-17(22(28)31-2)15-19(20)23-21(27)9-6-16-4-3-5-18(14-16)26(29)30/h3-9,14-15H,10-13H2,1-2H3,(H,23,27)/b9-6+.
What are the key properties of methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate?
methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 424.46 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 17313314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).