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

C22H25N3O3 — CID 17335675

IUPACmethyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C22H25N3O3/c1-24-12-14-25(15-13-24)20-10-9-18(22(27)28-2)16-19(20)23-21(26)11-8-17-6-4-3-5-7-17/h3-11,16H,12-15H2,1-2H3,(H,23,26)/b11-8+
InChIKeyBOCUYFIDFHVUQQ-DHZHZOJOSA-N
MW379.46 g/mol
LogP2.88
Rot. Bonds5

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

methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate (PubChem CID 17335675) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
PubChem CID17335675
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Namemethyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C22H25N3O3/c1-24-12-14-25(15-13-24)20-10-9-18(22(27)28-2)16-19(20)23-21(26)11-8-17-6-4-3-5-7-17/h3-11,16H,12-15H2,1-2H3,(H,23,26)/b11-8+
InChIKeyBOCUYFIDFHVUQQ-DHZHZOJOSA-N
XLogP2.88
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 17313314
methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate
CID 6457150
methyl 3-[(2-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 4896727
methyl 4-(4-methylpiperazin-1-yl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate
CID 17098889
methyl 3-[(4-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6456963
methyl 3-[(3-iodobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6457104
methyl 3-(hexanoylamino)-4-(4-methylpiperazin-1-yl)benzoate
CID 17099072
methyl 3-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzoate
CID 55516644
methyl 3-[(3-chloro-4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6457161
methyl 4-(4-methylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate
CID 17274872
(E)-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide
CID 6155290
methyl 3-[(2,6-dimethoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
CID 17313751

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate (CID 17335675) is methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate is COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)/C=C/c2ccccc2)c1.
What is the InChIKey of methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate?
The InChIKey is BOCUYFIDFHVUQQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-24-12-14-25(15-13-24)20-10-9-18(22(27)28-2)16-19(20)23-21(26)11-8-17-6-4-3-5-7-17/h3-11,16H,12-15H2,1-2H3,(H,23,26)/b11-8+.
What are the key properties of methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate?
methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate has a molecular weight of 379.46 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 17335675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).