3,5-dimethoxy-N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]benzamide

C22H27N3O4 — CID 110287011

IUPAC3,5-dimethoxy-N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)N2CCN(C)CC2)c2ccccc2)c1
InChIInChI=1S/C22H27N3O4/c1-24-9-11-25(12-10-24)22(27)20(16-7-5-4-6-8-16)23-21(26)17-13-18(28-2)15-19(14-17)29-3/h4-8,13-15,20H,9-12H2,1-3H3,(H,23,26)/t20-/m0/s1
InChIKeyOEYSBMADPRUHGT-FQEVSTJZSA-N
MW397.48 g/mol
LogP1.95
Rot. Bonds6

About 3,5-dimethoxy-N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]benzamide

3,5-dimethoxy-N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]benzamide (PubChem CID 110287011) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]benzamide
PubChem CID110287011
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name3,5-dimethoxy-N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)N2CCN(C)CC2)c2ccccc2)c1
InChIInChI=1S/C22H27N3O4/c1-24-9-11-25(12-10-24)22(27)20(16-7-5-4-6-8-16)23-21(26)17-13-18(28-2)15-19(14-17)29-3/h4-8,13-15,20H,9-12H2,1-3H3,(H,23,26)/t20-/m0/s1
InChIKeyOEYSBMADPRUHGT-FQEVSTJZSA-N
XLogP1.95
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]benzamide (CID 110287011) is 3,5-dimethoxy-N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]benzamide is COc1cc(OC)cc(C(=O)N[C@H](C(=O)N2CCN(C)CC2)c2ccccc2)c1.
What is the InChIKey of 3,5-dimethoxy-N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]benzamide?
The InChIKey is OEYSBMADPRUHGT-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-24-9-11-25(12-10-24)22(27)20(16-7-5-4-6-8-16)23-21(26)17-13-18(28-2)15-19(14-17)29-3/h4-8,13-15,20H,9-12H2,1-3H3,(H,23,26)/t20-/m0/s1.
What are the key properties of 3,5-dimethoxy-N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]benzamide?
3,5-dimethoxy-N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]benzamide has a molecular weight of 397.48 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]benzamide is sourced from PubChem (CID 110287011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).