ethyl 4-[2-(N-benzyl-4-methoxyanilino)acetyl]piperazine-1-carboxylate

C23H29N3O4 — CID 46508849

IUPACethyl 4-[2-(N-benzyl-4-methoxyanilino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(Cc2ccccc2)c2ccc(OC)cc2)CC1
InChIInChI=1S/C23H29N3O4/c1-3-30-23(28)25-15-13-24(14-16-25)22(27)18-26(17-19-7-5-4-6-8-19)20-9-11-21(29-2)12-10-20/h4-12H,3,13-18H2,1-2H3
InChIKeyVEGRIVWKHQTCQZ-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.00
Rot. Bonds7

About ethyl 4-[2-(N-benzyl-4-methoxyanilino)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(N-benzyl-4-methoxyanilino)acetyl]piperazine-1-carboxylate (PubChem CID 46508849) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is ethyl 4-[2-(N-benzyl-4-methoxyanilino)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(N-benzyl-4-methoxyanilino)acetyl]piperazine-1-carboxylate
PubChem CID46508849
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Nameethyl 4-[2-(N-benzyl-4-methoxyanilino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(Cc2ccccc2)c2ccc(OC)cc2)CC1
InChIInChI=1S/C23H29N3O4/c1-3-30-23(28)25-15-13-24(14-16-25)22(27)18-26(17-19-7-5-4-6-8-19)20-9-11-21(29-2)12-10-20/h4-12H,3,13-18H2,1-2H3
InChIKeyVEGRIVWKHQTCQZ-UHFFFAOYSA-N
XLogP3.00
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[2-(N-benzylanilino)acetyl]piperazine-1-carboxylate
CID 109003906
1-(4-acetylpiperazin-1-yl)-2-(N-benzylanilino)ethanone
CID 108996199
2-(N-benzyl-4-methoxyanilino)-N-propylacetamide
CID 18166490
2-(N-benzyl-4-methoxyanilino)-N-(cyclopentylcarbamoyl)acetamide
CID 41479536
ethyl 4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carboxylate
CID 110799154
ethyl 2-[(N-benzyl-4-methoxyanilino)methyl]furan-3-carboxylate
CID 18278042
ethyl 4-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]acetyl]piperazine-1-carboxylate
CID 34651964
ethyl 4-[2-(N-acetyl-3-methoxyanilino)acetyl]piperazine-1-carboxylate
CID 113173356
2-(4-methoxy-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]anilino)acetic acid
CID 25220045
ethyl 4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate
CID 3488017
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(N-benzyl-4-methoxyanilino)acetamide
CID 41479571
ethyl 4-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate
CID 6620519

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(N-benzyl-4-methoxyanilino)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(N-benzyl-4-methoxyanilino)acetyl]piperazine-1-carboxylate (CID 46508849) is ethyl 4-[2-(N-benzyl-4-methoxyanilino)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(N-benzyl-4-methoxyanilino)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(N-benzyl-4-methoxyanilino)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN(Cc2ccccc2)c2ccc(OC)cc2)CC1.
What is the InChIKey of ethyl 4-[2-(N-benzyl-4-methoxyanilino)acetyl]piperazine-1-carboxylate?
The InChIKey is VEGRIVWKHQTCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-3-30-23(28)25-15-13-24(14-16-25)22(27)18-26(17-19-7-5-4-6-8-19)20-9-11-21(29-2)12-10-20/h4-12H,3,13-18H2,1-2H3.
What are the key properties of ethyl 4-[2-(N-benzyl-4-methoxyanilino)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(N-benzyl-4-methoxyanilino)acetyl]piperazine-1-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(N-benzyl-4-methoxyanilino)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 46508849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).