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

C17H25N3O5 — CID 119342570

IUPAC(2S)-2-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(C(=O)N2CCN(C(=O)[C@H](C)N)CC2)c(OC)c1OC
InChIInChI=1S/C17H25N3O5/c1-11(18)16(21)19-7-9-20(10-8-19)17(22)12-5-6-13(23-2)15(25-4)14(12)24-3/h5-6,11H,7-10,18H2,1-4H3/t11-/m0/s1
InChIKeyTXNFWTVDUPOCTR-NSHDSACASA-N
MW351.40 g/mol
LogP0.34
Rot. Bonds5

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

(2S)-2-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one (PubChem CID 119342570) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one
PubChem CID119342570
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name(2S)-2-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(C(=O)N2CCN(C(=O)[C@H](C)N)CC2)c(OC)c1OC
InChIInChI=1S/C17H25N3O5/c1-11(18)16(21)19-7-9-20(10-8-19)17(22)12-5-6-13(23-2)15(25-4)14(12)24-3/h5-6,11H,7-10,18H2,1-4H3/t11-/m0/s1
InChIKeyTXNFWTVDUPOCTR-NSHDSACASA-N
XLogP0.34
TPSA94.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-amino-1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]propan-1-one
CID 119300869
azocan-1-yl-(2,3,4-trimethoxyphenyl)methanone
CID 78771101
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
(4-cyclopropylidenepiperidin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 121187010
3-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119342573
(4-phenylpiperazin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 7892809
(4-hydroxy-4-methylpiperidin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 71851779
[3-(aminomethyl)pyrrolidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 62069454
(2R)-2-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 15549623
4-(methylamino)-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]butan-1-one
CID 119816831
[4-(2-methylpropylsulfonyl)piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 90590184

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one (CID 119342570) is (2S)-2-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one is COc1ccc(C(=O)N2CCN(C(=O)[C@H](C)N)CC2)c(OC)c1OC.
What is the InChIKey of (2S)-2-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one?
The InChIKey is TXNFWTVDUPOCTR-NSHDSACASA-N. The full InChI is InChI=1S/C17H25N3O5/c1-11(18)16(21)19-7-9-20(10-8-19)17(22)12-5-6-13(23-2)15(25-4)14(12)24-3/h5-6,11H,7-10,18H2,1-4H3/t11-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one?
(2S)-2-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one has a molecular weight of 351.40 g/mol, XLogP of 0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 119342570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).