4-(3-oxopropyl)-N-(2,4,6-trimethoxyphenyl)piperazine-1-carboxamide

C17H25N3O5 — CID 87851551

IUPAC4-(3-oxopropyl)-N-(2,4,6-trimethoxyphenyl)piperazine-1-carboxamide
SMILESCOc1cc(OC)c(NC(=O)N2CCN(CCC=O)CC2)c(OC)c1
InChIInChI=1S/C17H25N3O5/c1-23-13-11-14(24-2)16(15(12-13)25-3)18-17(22)20-8-6-19(7-9-20)5-4-10-21/h10-12H,4-9H2,1-3H3,(H,18,22)
InChIKeyIBYFBIFMAYOYHC-UHFFFAOYSA-N
MW351.40 g/mol
LogP1.45
Rot. Bonds7

About 4-(3-oxopropyl)-N-(2,4,6-trimethoxyphenyl)piperazine-1-carboxamide

4-(3-oxopropyl)-N-(2,4,6-trimethoxyphenyl)piperazine-1-carboxamide (PubChem CID 87851551) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is 4-(3-oxopropyl)-N-(2,4,6-trimethoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-oxopropyl)-N-(2,4,6-trimethoxyphenyl)piperazine-1-carboxamide
PubChem CID87851551
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name4-(3-oxopropyl)-N-(2,4,6-trimethoxyphenyl)piperazine-1-carboxamide
SMILESCOc1cc(OC)c(NC(=O)N2CCN(CCC=O)CC2)c(OC)c1
InChIInChI=1S/C17H25N3O5/c1-23-13-11-14(24-2)16(15(12-13)25-3)18-17(22)20-8-6-19(7-9-20)5-4-10-21/h10-12H,4-9H2,1-3H3,(H,18,22)
InChIKeyIBYFBIFMAYOYHC-UHFFFAOYSA-N
XLogP1.45
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-oxopropyl)piperazin-1-yl]-N-(2,4,6-trimethoxyphenyl)acetamide
CID 87851422
N-[4-[[4-(aziridine-1-carbonylamino)-3,5-dimethoxyphenyl]methyl]-2,6-dimethoxyphenyl]aziridine-1-carboxamide
CID 19762223
N-(2,6-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carboxamide
CID 108867927
N-(3,5-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carboxamide
CID 108869457
N-(2,6-dimethoxyphenyl)-4-ethylpiperazine-1-carboxamide
CID 108867993
N-(2,4-dimethoxyphenyl)-4-[3-(dimethylamino)propyl]piperazine-1-carboxamide
CID 113106186
4-[2-(4-methoxyphenyl)ethyl]-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 113109503
N-(2,5-dimethoxyphenyl)-4-(3-methoxypropyl)piperazine-1-carboxamide
CID 113105238
4-(2-aminoethyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 108866656
4-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 113104746
N-(2,6-difluorophenyl)-4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carboxamide
CID 113110261
4-(2-hydroxyethyl)-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 43393054

Frequently Asked Questions

What is the IUPAC name of 4-(3-oxopropyl)-N-(2,4,6-trimethoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(3-oxopropyl)-N-(2,4,6-trimethoxyphenyl)piperazine-1-carboxamide (CID 87851551) is 4-(3-oxopropyl)-N-(2,4,6-trimethoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(3-oxopropyl)-N-(2,4,6-trimethoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(3-oxopropyl)-N-(2,4,6-trimethoxyphenyl)piperazine-1-carboxamide is COc1cc(OC)c(NC(=O)N2CCN(CCC=O)CC2)c(OC)c1.
What is the InChIKey of 4-(3-oxopropyl)-N-(2,4,6-trimethoxyphenyl)piperazine-1-carboxamide?
The InChIKey is IBYFBIFMAYOYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-23-13-11-14(24-2)16(15(12-13)25-3)18-17(22)20-8-6-19(7-9-20)5-4-10-21/h10-12H,4-9H2,1-3H3,(H,18,22).
What are the key properties of 4-(3-oxopropyl)-N-(2,4,6-trimethoxyphenyl)piperazine-1-carboxamide?
4-(3-oxopropyl)-N-(2,4,6-trimethoxyphenyl)piperazine-1-carboxamide has a molecular weight of 351.40 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxopropyl)-N-(2,4,6-trimethoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 87851551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).