N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide

C17H25N3O3 — CID 108944346

IUPACN-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
SMILESCOc1ccc(CCNC(=O)CC(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C17H25N3O3/c1-19-9-11-20(12-10-19)17(22)13-16(21)18-8-7-14-3-5-15(23-2)6-4-14/h3-6H,7-13H2,1-2H3,(H,18,21)
InChIKeyULKBVUMHAVCGJD-UHFFFAOYSA-N
MW319.40 g/mol
LogP0.52
Rot. Bonds6

About N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide

N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide (PubChem CID 108944346) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
PubChem CID108944346
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
SMILESCOc1ccc(CCNC(=O)CC(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C17H25N3O3/c1-19-9-11-20(12-10-19)17(22)13-16(21)18-8-7-14-3-5-15(23-2)6-4-14/h3-6H,7-13H2,1-2H3,(H,18,21)
InChIKeyULKBVUMHAVCGJD-UHFFFAOYSA-N
XLogP0.52
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-formylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-oxopropanamide
CID 108944698
3-(4-methylpiperazin-1-yl)-3-oxo-N-(2-phenylethyl)propanamide
CID 108944340
3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxo-N-(2-phenylethyl)propanamide
CID 108947958
3-[4-(furan-2-carbonyl)piperazin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]-3-oxopropanamide
CID 108948773
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-oxopropanamide
CID 108948070
2-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 17387901
13-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)tridecan-1-one
CID 10716127
N-[(4-methoxyphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108941955
(9aS)-N-[2-(4-methoxyphenyl)ethyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 95127897
(9aR)-N-[2-(4-methoxyphenyl)ethyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 98742869
N-[2-(4-methoxyphenyl)ethyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 35961140
3-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide
CID 108947043

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide (CID 108944346) is N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide is COc1ccc(CCNC(=O)CC(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
The InChIKey is ULKBVUMHAVCGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-19-9-11-20(12-10-19)17(22)13-16(21)18-8-7-14-3-5-15(23-2)6-4-14/h3-6H,7-13H2,1-2H3,(H,18,21).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide has a molecular weight of 319.40 g/mol, XLogP of 0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide is sourced from PubChem (CID 108944346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).