4-(methylamino)-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]butan-1-one

C19H29N3O5 — CID 119816831

IUPAC4-(methylamino)-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]butan-1-one
SMILESCNCCCC(=O)N1CCN(C(=O)c2ccc(OC)c(OC)c2OC)CC1
InChIInChI=1S/C19H29N3O5/c1-20-9-5-6-16(23)21-10-12-22(13-11-21)19(24)14-7-8-15(25-2)18(27-4)17(14)26-3/h7-8,20H,5-6,9-13H2,1-4H3
InChIKeyKCRKAWZLOKSUSP-UHFFFAOYSA-N
MW379.46 g/mol
LogP1.00
Rot. Bonds8

About 4-(methylamino)-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]butan-1-one

4-(methylamino)-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]butan-1-one (PubChem CID 119816831) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-(methylamino)-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(methylamino)-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]butan-1-one
PubChem CID119816831
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC Name4-(methylamino)-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]butan-1-one
SMILESCNCCCC(=O)N1CCN(C(=O)c2ccc(OC)c(OC)c2OC)CC1
InChIInChI=1S/C19H29N3O5/c1-20-9-5-6-16(23)21-10-12-22(13-11-21)19(24)14-7-8-15(25-2)18(27-4)17(14)26-3/h7-8,20H,5-6,9-13H2,1-4H3
InChIKeyKCRKAWZLOKSUSP-UHFFFAOYSA-N
XLogP1.00
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119342573
azocan-1-yl-(2,3,4-trimethoxyphenyl)methanone
CID 78771101
(4-hydroxy-4-methylpiperidin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 71851779
1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 126814847
(4-cyclopropylidenepiperidin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 121187010
(2S)-2-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one
CID 119342570
(4-phenylpiperazin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 7892809
(4-aminopiperidin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 43635827
4-chloro-1-[4-(2-methoxybenzoyl)piperazin-1-yl]butan-1-one
CID 108567685
N-(4-methylphenyl)-2-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]acetamide
CID 27854744
1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 108533625
4-(2,3,4-trimethoxybenzoyl)piperazin-2-one
CID 31096069

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(methylamino)-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]butan-1-one (CID 119816831) is 4-(methylamino)-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(methylamino)-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(methylamino)-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]butan-1-one is CNCCCC(=O)N1CCN(C(=O)c2ccc(OC)c(OC)c2OC)CC1.
What is the InChIKey of 4-(methylamino)-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]butan-1-one?
The InChIKey is KCRKAWZLOKSUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5/c1-20-9-5-6-16(23)21-10-12-22(13-11-21)19(24)14-7-8-15(25-2)18(27-4)17(14)26-3/h7-8,20H,5-6,9-13H2,1-4H3.
What are the key properties of 4-(methylamino)-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]butan-1-one?
4-(methylamino)-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]butan-1-one has a molecular weight of 379.46 g/mol, XLogP of 1.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 119816831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).