4-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-methoxybutan-1-one

C18H27N3O4 — CID 120588432

IUPAC4-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-methoxybutan-1-one
SMILESCCOc1ccccc1C(=O)N1CCN(C(=O)CC(CN)OC)CC1
InChIInChI=1S/C18H27N3O4/c1-3-25-16-7-5-4-6-15(16)18(23)21-10-8-20(9-11-21)17(22)12-14(13-19)24-2/h4-7,14H,3,8-13,19H2,1-2H3
InChIKeyQWEJDPIULXXZIX-UHFFFAOYSA-N
MW349.43 g/mol
LogP0.73
Rot. Bonds7

About 4-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-methoxybutan-1-one

4-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-methoxybutan-1-one (PubChem CID 120588432) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-methoxybutan-1-one.

Molecular Properties

Compound Name4-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-methoxybutan-1-one
PubChem CID120588432
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name4-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-methoxybutan-1-one
SMILESCCOc1ccccc1C(=O)N1CCN(C(=O)CC(CN)OC)CC1
InChIInChI=1S/C18H27N3O4/c1-3-25-16-7-5-4-6-15(16)18(23)21-10-8-20(9-11-21)17(22)12-14(13-19)24-2/h4-7,14H,3,8-13,19H2,1-2H3
InChIKeyQWEJDPIULXXZIX-UHFFFAOYSA-N
XLogP0.73
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119285201
1-[4-(2-ethoxybenzoyl)piperazin-1-yl]ethanone
CID 78795110
2-(cyclopropylmethylamino)-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]ethanone
CID 119715860
(4-benzhydrylpiperazin-1-yl)-(2-ethoxyphenyl)methanone
CID 1070537
(2-ethoxyphenyl)-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone
CID 95613064
(2S)-2-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119285208
[4-(2-bromoethyl)piperazin-1-yl]-(2-ethoxyphenyl)methanone
CID 80661320
[4-(2-chlorophenyl)piperazin-1-yl]-(2-ethoxyphenyl)methanone
CID 27535905
[4-(4-chlorophenyl)piperazin-1-yl]-(2-ethoxyphenyl)methanone
CID 844183
(3S)-3-[4-(2-ethoxybenzoyl)piperazin-1-yl]butanenitrile
CID 94498277
(2-ethoxyphenyl)-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone
CID 75507486
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
CID 55548555

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-methoxybutan-1-one?
The IUPAC name of 4-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-methoxybutan-1-one (CID 120588432) is 4-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-methoxybutan-1-one.
What is the SMILES notation for 4-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-methoxybutan-1-one?
The canonical SMILES for 4-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-methoxybutan-1-one is CCOc1ccccc1C(=O)N1CCN(C(=O)CC(CN)OC)CC1.
What is the InChIKey of 4-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-methoxybutan-1-one?
The InChIKey is QWEJDPIULXXZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-3-25-16-7-5-4-6-15(16)18(23)21-10-8-20(9-11-21)17(22)12-14(13-19)24-2/h4-7,14H,3,8-13,19H2,1-2H3.
What are the key properties of 4-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-methoxybutan-1-one?
4-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-methoxybutan-1-one has a molecular weight of 349.43 g/mol, XLogP of 0.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-methoxybutan-1-one is sourced from PubChem (CID 120588432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).