3-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride

C17H26ClN3O5 — CID 119342573

IUPAC3-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride
SMILESCOc1ccc(C(=O)N2CCN(C(=O)CCN)CC2)c(OC)c1OC.Cl
InChIInChI=1S/C17H25N3O5.ClH/c1-23-13-5-4-12(15(24-2)16(13)25-3)17(22)20-10-8-19(9-11-20)14(21)6-7-18;/h4-5H,6-11,18H2,1-3H3;1H
InChIKeyLDTRKNQRYFOISY-UHFFFAOYSA-N
MW387.86 g/mol
LogP0.77
Rot. Bonds6

About 3-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride

3-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride (PubChem CID 119342573) has the molecular formula C17H26ClN3O5 and a molecular weight of 387.86 g/mol. Its IUPAC name is 3-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride
PubChem CID119342573
Molecular FormulaC17H26ClN3O5
Molecular Weight387.86 g/mol
Exact Mass387.16
IUPAC Name3-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride
SMILESCOc1ccc(C(=O)N2CCN(C(=O)CCN)CC2)c(OC)c1OC.Cl
InChIInChI=1S/C17H25N3O5.ClH/c1-23-13-5-4-12(15(24-2)16(13)25-3)17(22)20-10-8-19(9-11-20)14(21)6-7-18;/h4-5H,6-11,18H2,1-3H3;1H
InChIKeyLDTRKNQRYFOISY-UHFFFAOYSA-N
XLogP0.77
TPSA94.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(methylamino)-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]butan-1-one
CID 119816831
azocan-1-yl-(2,3,4-trimethoxyphenyl)methanone
CID 78771101
(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
1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 126814847
(4-aminopiperidin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 43635827
3-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119285201
(4-cyclopropylidenepiperidin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 121187010
[3-(aminomethyl)pyrrolidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 62069454
[3-(aminomethyl)piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone;hydrochloride
CID 119464967
3-amino-1-[4-[3-(2-methoxyphenoxy)propanoyl]piperazin-1-yl]propan-1-one
CID 4740257
(4-hydroxy-4-methylpiperidin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 71851779

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 3-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride (CID 119342573) is 3-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 3-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 3-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride is COc1ccc(C(=O)N2CCN(C(=O)CCN)CC2)c(OC)c1OC.Cl.
What is the InChIKey of 3-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride?
The InChIKey is LDTRKNQRYFOISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5.ClH/c1-23-13-5-4-12(15(24-2)16(13)25-3)17(22)20-10-8-19(9-11-20)14(21)6-7-18;/h4-5H,6-11,18H2,1-3H3;1H.
What are the key properties of 3-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride?
3-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride has a molecular weight of 387.86 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 119342573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).