ethyl 4-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate

C23H29N3O3 — CID 9257552

IUPACethyl 4-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2CCN(Cc3ccccc3C)CC2)cc1
InChIInChI=1S/C23H29N3O3/c1-3-29-23(28)19-8-10-21(11-9-19)24-22(27)17-26-14-12-25(13-15-26)16-20-7-5-4-6-18(20)2/h4-11H,3,12-17H2,1-2H3,(H,24,27)
InChIKeyDTWDCOMZWWRBQR-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.93
Rot. Bonds7

About ethyl 4-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate

ethyl 4-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate (PubChem CID 9257552) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is ethyl 4-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
PubChem CID9257552
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Nameethyl 4-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2CCN(Cc3ccccc3C)CC2)cc1
InChIInChI=1S/C23H29N3O3/c1-3-29-23(28)19-8-10-21(11-9-19)24-22(27)17-26-14-12-25(13-15-26)16-20-7-5-4-6-18(20)2/h4-11H,3,12-17H2,1-2H3,(H,24,27)
InChIKeyDTWDCOMZWWRBQR-UHFFFAOYSA-N
XLogP2.93
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 22195938
ethyl 4-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]benzoate
CID 22198151
N-(4-fluorophenyl)-2-[4-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30737327
ethyl 4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]benzoate
CID 171701426
N-(4-fluorophenyl)-2-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]acetamide
CID 9257290
N-(3-methoxyphenyl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 9257418
N,N-diethyl-3-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]benzamide
CID 8596359
ethyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate
CID 19574505
ethyl 4-[[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]amino]benzoate
CID 86892491
ethyl 4-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]piperazine-1-carboxylate
CID 8932058
butyl 4-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]benzoate
CID 8904442
ethyl 4-[2-(4-acetylanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 8932201

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate (CID 9257552) is ethyl 4-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2CCN(Cc3ccccc3C)CC2)cc1.
What is the InChIKey of ethyl 4-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate?
The InChIKey is DTWDCOMZWWRBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-3-29-23(28)19-8-10-21(11-9-19)24-22(27)17-26-14-12-25(13-15-26)16-20-7-5-4-6-18(20)2/h4-11H,3,12-17H2,1-2H3,(H,24,27).
What are the key properties of ethyl 4-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate has a molecular weight of 395.50 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 9257552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).