methyl 4-[(4-methyl-N-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino)methyl]benzoate

C26H28N4O3 — CID 118968713

IUPACmethyl 4-[(4-methyl-N-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(c3ccncc3)CC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H28N4O3/c1-20-3-9-24(10-4-20)30(19-21-5-7-22(8-6-21)25(31)33-2)26(32)29-17-15-28(16-18-29)23-11-13-27-14-12-23/h3-14H,15-19H2,1-2H3
InChIKeyKPMWVHKFACWXCG-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.13
Rot. Bonds5

About methyl 4-[(4-methyl-N-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino)methyl]benzoate

methyl 4-[(4-methyl-N-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino)methyl]benzoate (PubChem CID 118968713) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is methyl 4-[(4-methyl-N-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-methyl-N-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino)methyl]benzoate
PubChem CID118968713
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Namemethyl 4-[(4-methyl-N-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(c3ccncc3)CC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H28N4O3/c1-20-3-9-24(10-4-20)30(19-21-5-7-22(8-6-21)25(31)33-2)26(32)29-17-15-28(16-18-29)23-11-13-27-14-12-23/h3-14H,15-19H2,1-2H3
InChIKeyKPMWVHKFACWXCG-UHFFFAOYSA-N
XLogP4.13
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(4-methyl-N-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino)methyl]benzoate with MolForge

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Related Compounds

methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 134584602
methyl 4-[[4-methylsulfanyl-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
CID 140894821
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-4-pyridin-2-ylpiperazine-1-carboxamide;methyl 4-[(N-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 158212504
methyl 4-[(N-(4,4-difluoropiperidine-1-carbonyl)anilino)methyl]benzoate
CID 134584224
methyl 4-[[4-fluoro-3-methyl-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
CID 163940319
methyl 4-[4-(pyridin-4-ylmethylcarbamoyl)piperazin-1-yl]benzoate
CID 113108763
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylazetidine-1-carboxamide;methyl 4-[[N-(azetidine-1-carbonyl)anilino]methyl]benzoate
CID 160602978
methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate
CID 158775998
methyl 6-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(4-methylpiperazin-1-yl)anilino]methyl]pyridine-3-carboxylate
CID 154989686
N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-(4-methylphenyl)piperazine-1-carboxamide
CID 170095629
methyl 4-[(N-(4-acetyl-1,4-diazepane-1-carbonyl)anilino)methyl]benzoate;methyl 4-(anilinomethyl)benzoate
CID 159214517
methyl 2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetate
CID 67665335

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methyl-N-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino)methyl]benzoate?
The IUPAC name of methyl 4-[(4-methyl-N-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino)methyl]benzoate (CID 118968713) is methyl 4-[(4-methyl-N-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(4-methyl-N-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino)methyl]benzoate?
The canonical SMILES for methyl 4-[(4-methyl-N-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino)methyl]benzoate is COC(=O)c1ccc(CN(C(=O)N2CCN(c3ccncc3)CC2)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[(4-methyl-N-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino)methyl]benzoate?
The InChIKey is KPMWVHKFACWXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-20-3-9-24(10-4-20)30(19-21-5-7-22(8-6-21)25(31)33-2)26(32)29-17-15-28(16-18-29)23-11-13-27-14-12-23/h3-14H,15-19H2,1-2H3.
What are the key properties of methyl 4-[(4-methyl-N-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino)methyl]benzoate?
methyl 4-[(4-methyl-N-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino)methyl]benzoate has a molecular weight of 444.54 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methyl-N-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino)methyl]benzoate is sourced from PubChem (CID 118968713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).