ethyl 3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoate

C22H27N3O4 — CID 651462

IUPACethyl 3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CN2CCN(c3ccc(OC)cc3)CC2)c1
InChIInChI=1S/C22H27N3O4/c1-3-29-22(27)17-5-4-6-18(15-17)23-21(26)16-24-11-13-25(14-12-24)19-7-9-20(28-2)10-8-19/h4-10,15H,3,11-14,16H2,1-2H3,(H,23,26)
InChIKeyAFDDQBZWJWXTDK-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.63
Rot. Bonds7

About ethyl 3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoate

ethyl 3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoate (PubChem CID 651462) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is ethyl 3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoate
PubChem CID651462
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Nameethyl 3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CN2CCN(c3ccc(OC)cc3)CC2)c1
InChIInChI=1S/C22H27N3O4/c1-3-29-22(27)17-5-4-6-18(15-17)23-21(26)16-24-11-13-25(14-12-24)19-7-9-20(28-2)10-8-19/h4-10,15H,3,11-14,16H2,1-2H3,(H,23,26)
InChIKeyAFDDQBZWJWXTDK-UHFFFAOYSA-N
XLogP2.63
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-[2-[2-(4-methoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
CID 4131581
Methyl 3-[(3-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6457069
1-Benzyl-3-(4-methoxyphenylamino)-4-phenylpyrrole-2,5-dione
CID 5288679
3-[(4-Methoxyphenyl)amino]-2-piperidylnaphthalene-1,4-dione
CID 1389332
4-methoxy-N-[4-(4-methyl-1-piperazinyl)phenyl]benzamide
CID 3154679
Benzamide, N-(4-ethoxyphenyl)-
CID 203878
(2S)-4-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]butanamide
CID 23648314
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]-2-phenylacetamide
CID 23648315
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-3-(4-methylphenyl)-2-[(3-methylphenyl)formamido]propanamide
CID 23648320
(2S)-3-(4-methoxyphenyl)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]propanamide
CID 23648322
(2S)-3-(4-acetamidophenyl)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]propanamide
CID 23648323
(2S)-N-[(2S)-1-[(4-methoxyphenyl)amino]propan-2-yl]-4-methyl-2-[(3-methylphenyl)formamido]pentanamide
CID 23648358

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoate (CID 651462) is ethyl 3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CN2CCN(c3ccc(OC)cc3)CC2)c1.
What is the InChIKey of ethyl 3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoate?
The InChIKey is AFDDQBZWJWXTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-3-29-22(27)17-5-4-6-18(15-17)23-21(26)16-24-11-13-25(14-12-24)19-7-9-20(28-2)10-8-19/h4-10,15H,3,11-14,16H2,1-2H3,(H,23,26).
What are the key properties of ethyl 3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoate?
ethyl 3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoate has a molecular weight of 397.48 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 651462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).