ethyl 4-[[4-[2-(N-methylanilino)-2-oxoethyl]piperazine-1-carbonyl]amino]benzoate

C23H28N4O4 — CID 3797605

IUPACethyl 4-[[4-[2-(N-methylanilino)-2-oxoethyl]piperazine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCN(CC(=O)N(C)c3ccccc3)CC2)cc1
InChIInChI=1S/C23H28N4O4/c1-3-31-22(29)18-9-11-19(12-10-18)24-23(30)27-15-13-26(14-16-27)17-21(28)25(2)20-7-5-4-6-8-20/h4-12H,3,13-17H2,1-2H3,(H,24,30)
InChIKeyBINIIVPHUVWLOC-UHFFFAOYSA-N
MW424.50 g/mol
LogP2.68
Rot. Bonds6

About ethyl 4-[[4-[2-(N-methylanilino)-2-oxoethyl]piperazine-1-carbonyl]amino]benzoate

ethyl 4-[[4-[2-(N-methylanilino)-2-oxoethyl]piperazine-1-carbonyl]amino]benzoate (PubChem CID 3797605) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is ethyl 4-[[4-[2-(N-methylanilino)-2-oxoethyl]piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[2-(N-methylanilino)-2-oxoethyl]piperazine-1-carbonyl]amino]benzoate
PubChem CID3797605
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Nameethyl 4-[[4-[2-(N-methylanilino)-2-oxoethyl]piperazine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCN(CC(=O)N(C)c3ccccc3)CC2)cc1
InChIInChI=1S/C23H28N4O4/c1-3-31-22(29)18-9-11-19(12-10-18)24-23(30)27-15-13-26(14-16-27)17-21(28)25(2)20-7-5-4-6-8-20/h4-12H,3,13-17H2,1-2H3,(H,24,30)
InChIKeyBINIIVPHUVWLOC-UHFFFAOYSA-N
XLogP2.68
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[4-[2-(N-methylanilino)-2-oxoethyl]piperazine-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[(4-pentylpiperazine-1-carbonyl)amino]benzoate
CID 17185017
ethyl 4-[[4-(2-chlorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 1245050
tert-butyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 46743132
ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate
CID 970289
methyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 47039900
N-(2-tert-butylphenyl)-4-[2-(N-methylanilino)-2-oxoethyl]piperazine-1-carboxamide
CID 3849424
ethyl 4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112811
N-methyl-2-(4-methylpiperazin-1-yl)-N-[4-(1-phenylethenylamino)phenyl]acetamide
CID 145030171
ethyl 4-[[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoate
CID 971488
ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carbonyl]amino]benzoate
CID 20907559
ethyl 4-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 9257552
ethyl 4-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 4995038

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[2-(N-methylanilino)-2-oxoethyl]piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-[2-(N-methylanilino)-2-oxoethyl]piperazine-1-carbonyl]amino]benzoate (CID 3797605) is ethyl 4-[[4-[2-(N-methylanilino)-2-oxoethyl]piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-[2-(N-methylanilino)-2-oxoethyl]piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-[2-(N-methylanilino)-2-oxoethyl]piperazine-1-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CCN(CC(=O)N(C)c3ccccc3)CC2)cc1.
What is the InChIKey of ethyl 4-[[4-[2-(N-methylanilino)-2-oxoethyl]piperazine-1-carbonyl]amino]benzoate?
The InChIKey is BINIIVPHUVWLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-3-31-22(29)18-9-11-19(12-10-18)24-23(30)27-15-13-26(14-16-27)17-21(28)25(2)20-7-5-4-6-8-20/h4-12H,3,13-17H2,1-2H3,(H,24,30).
What are the key properties of ethyl 4-[[4-[2-(N-methylanilino)-2-oxoethyl]piperazine-1-carbonyl]amino]benzoate?
ethyl 4-[[4-[2-(N-methylanilino)-2-oxoethyl]piperazine-1-carbonyl]amino]benzoate has a molecular weight of 424.50 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[2-(N-methylanilino)-2-oxoethyl]piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 3797605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).