ethyl 4-[2-(benzhydrylamino)acetyl]piperazine-1-carboxylate

C22H27N3O3 — CID 8596025

IUPACethyl 4-[2-(benzhydrylamino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CNC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H27N3O3/c1-2-28-22(27)25-15-13-24(14-16-25)20(26)17-23-21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,21,23H,2,13-17H2,1H3
InChIKeyZOBSDQUFTJTRHO-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.67
Rot. Bonds6

About ethyl 4-[2-(benzhydrylamino)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(benzhydrylamino)acetyl]piperazine-1-carboxylate (PubChem CID 8596025) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is ethyl 4-[2-(benzhydrylamino)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(benzhydrylamino)acetyl]piperazine-1-carboxylate
PubChem CID8596025
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Nameethyl 4-[2-(benzhydrylamino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CNC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H27N3O3/c1-2-28-22(27)25-15-13-24(14-16-25)20(26)17-23-21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,21,23H,2,13-17H2,1H3
InChIKeyZOBSDQUFTJTRHO-UHFFFAOYSA-N
XLogP2.67
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(benzhydrylcarbamoyl)piperazine-1-carboxylate
CID 108867581
ethyl 4-[3-(1-phenylethylamino)propanoyl]piperazine-1-carboxylate
CID 109020253
2-[4-[2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]acetyl]piperazin-1-yl]-N-propylacetamide
CID 8641041
2-(benzhydrylamino)-1-(4-benzylpiperazin-1-yl)ethanone
CID 55345495
ethyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 807888
2-[4-[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 8640450
ethyl 4-[2-[(2-chlorobenzoyl)amino]acetyl]piperazine-1-carboxylate
CID 2622961
2-(benzhydrylamino)-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone
CID 23649168
ethyl 4-(2-hydroxy-2-phenylethyl)piperazine-1-carboxylate
CID 3269514
ethyl 4-[(2S)-2-hydroxy-2-phenylethyl]piperazine-1-carboxylate
CID 2106477
ethyl 4-[2-(2-methoxyanilino)acetyl]piperazine-1-carboxylate
CID 109003881
ethyl 4-[2-(2-fluoroanilino)acetyl]piperazine-1-carboxylate
CID 109003873

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(benzhydrylamino)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(benzhydrylamino)acetyl]piperazine-1-carboxylate (CID 8596025) is ethyl 4-[2-(benzhydrylamino)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(benzhydrylamino)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(benzhydrylamino)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CNC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of ethyl 4-[2-(benzhydrylamino)acetyl]piperazine-1-carboxylate?
The InChIKey is ZOBSDQUFTJTRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-2-28-22(27)25-15-13-24(14-16-25)20(26)17-23-21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,21,23H,2,13-17H2,1H3.
What are the key properties of ethyl 4-[2-(benzhydrylamino)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(benzhydrylamino)acetyl]piperazine-1-carboxylate has a molecular weight of 381.48 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(benzhydrylamino)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 8596025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).