ethyl 4-[2-[1-(3-benzamidophenyl)ethyl-methylamino]acetyl]piperazine-1-carboxylate

C25H32N4O4 — CID 46688232

IUPACethyl 4-[2-[1-(3-benzamidophenyl)ethyl-methylamino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(C)C(C)c2cccc(NC(=O)c3ccccc3)c2)CC1
InChIInChI=1S/C25H32N4O4/c1-4-33-25(32)29-15-13-28(14-16-29)23(30)18-27(3)19(2)21-11-8-12-22(17-21)26-24(31)20-9-6-5-7-10-20/h5-12,17,19H,4,13-16,18H2,1-3H3,(H,26,31)
InChIKeyMEEHVYBMSKIZCY-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.23
Rot. Bonds7

About ethyl 4-[2-[1-(3-benzamidophenyl)ethyl-methylamino]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[1-(3-benzamidophenyl)ethyl-methylamino]acetyl]piperazine-1-carboxylate (PubChem CID 46688232) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is ethyl 4-[2-[1-(3-benzamidophenyl)ethyl-methylamino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[1-(3-benzamidophenyl)ethyl-methylamino]acetyl]piperazine-1-carboxylate
PubChem CID46688232
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Nameethyl 4-[2-[1-(3-benzamidophenyl)ethyl-methylamino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(C)C(C)c2cccc(NC(=O)c3ccccc3)c2)CC1
InChIInChI=1S/C25H32N4O4/c1-4-33-25(32)29-15-13-28(14-16-29)23(30)18-27(3)19(2)21-11-8-12-22(17-21)26-24(31)20-9-6-5-7-10-20/h5-12,17,19H,4,13-16,18H2,1-3H3,(H,26,31)
InChIKeyMEEHVYBMSKIZCY-UHFFFAOYSA-N
XLogP3.23
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[2-[1-(3-benzamidophenyl)ethyl-methylamino]acetyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[1-[[2-(1-cyclopropylethylamino)-2-oxoethyl]-methylamino]ethyl]phenyl]benzamide
CID 43065532
ethyl 4-[3-(phenylcarbamoyl)benzoyl]piperazine-1-carboxylate
CID 109055762
N-[3-[1-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-methylamino]ethyl]phenyl]benzamide
CID 46688160
N-[3-[1-[methyl-[2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]amino]ethyl]phenyl]benzamide
CID 46508658
N-[3-[1-[methyl-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]amino]ethyl]phenyl]benzamide
CID 46515509
ethyl 4-[(2S)-2-benzamidopropanoyl]piperazine-1-carboxylate
CID 2667430
4-benzamido-N-[1-(3-benzamidophenyl)ethyl]-N-methylbenzamide
CID 46537045
ethyl 4-[2-(3-acetamidoanilino)acetyl]piperazine-1-carboxylate
CID 109003894
N-[3-[(1R)-1-[cyclopentylmethylcarbamoyl(methyl)amino]ethyl]phenyl]benzamide
CID 94122244
N-[3-[1-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]ethyl]phenyl]benzamide
CID 46514639
2-[methyl(1-phenylethyl)amino]-1-piperazin-1-ylethanone
CID 61018802
ethyl 4-[2-(benzhydrylamino)acetyl]piperazine-1-carboxylate
CID 8596025

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[1-(3-benzamidophenyl)ethyl-methylamino]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[1-(3-benzamidophenyl)ethyl-methylamino]acetyl]piperazine-1-carboxylate (CID 46688232) is ethyl 4-[2-[1-(3-benzamidophenyl)ethyl-methylamino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[1-(3-benzamidophenyl)ethyl-methylamino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[1-(3-benzamidophenyl)ethyl-methylamino]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN(C)C(C)c2cccc(NC(=O)c3ccccc3)c2)CC1.
What is the InChIKey of ethyl 4-[2-[1-(3-benzamidophenyl)ethyl-methylamino]acetyl]piperazine-1-carboxylate?
The InChIKey is MEEHVYBMSKIZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-4-33-25(32)29-15-13-28(14-16-29)23(30)18-27(3)19(2)21-11-8-12-22(17-21)26-24(31)20-9-6-5-7-10-20/h5-12,17,19H,4,13-16,18H2,1-3H3,(H,26,31).
What are the key properties of ethyl 4-[2-[1-(3-benzamidophenyl)ethyl-methylamino]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[1-(3-benzamidophenyl)ethyl-methylamino]acetyl]piperazine-1-carboxylate has a molecular weight of 452.56 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[1-(3-benzamidophenyl)ethyl-methylamino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 46688232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).