N-(2-chlorophenyl)-2-[4-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]piperazin-1-yl]acetamide

C20H22ClN3O4 — CID 5077276

IUPACN-(2-chlorophenyl)-2-[4-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(CC(=O)c2ccc(O)c(O)c2)CC1)Nc1ccccc1Cl
InChIInChI=1S/C20H22ClN3O4/c21-15-3-1-2-4-16(15)22-20(28)13-24-9-7-23(8-10-24)12-19(27)14-5-6-17(25)18(26)11-14/h1-6,11,25-26H,7-10,12-13H2,(H,22,28)
InChIKeyCTMFYYYUFILNIK-UHFFFAOYSA-N
MW403.87 g/mol
LogP2.19
Rot. Bonds6

About N-(2-chlorophenyl)-2-[4-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]piperazin-1-yl]acetamide

N-(2-chlorophenyl)-2-[4-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]piperazin-1-yl]acetamide (PubChem CID 5077276) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[4-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[4-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]piperazin-1-yl]acetamide
PubChem CID5077276
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC NameN-(2-chlorophenyl)-2-[4-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(CC(=O)c2ccc(O)c(O)c2)CC1)Nc1ccccc1Cl
InChIInChI=1S/C20H22ClN3O4/c21-15-3-1-2-4-16(15)22-20(28)13-24-9-7-23(8-10-24)12-19(27)14-5-6-17(25)18(26)11-14/h1-6,11,25-26H,7-10,12-13H2,(H,22,28)
InChIKeyCTMFYYYUFILNIK-UHFFFAOYSA-N
XLogP2.19
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[4-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[4-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]piperazin-1-yl]acetamide (CID 5077276) is N-(2-chlorophenyl)-2-[4-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[4-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[4-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]piperazin-1-yl]acetamide is O=C(CN1CCN(CC(=O)c2ccc(O)c(O)c2)CC1)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-2-[4-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]piperazin-1-yl]acetamide?
The InChIKey is CTMFYYYUFILNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c21-15-3-1-2-4-16(15)22-20(28)13-24-9-7-23(8-10-24)12-19(27)14-5-6-17(25)18(26)11-14/h1-6,11,25-26H,7-10,12-13H2,(H,22,28).
What are the key properties of N-(2-chlorophenyl)-2-[4-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]piperazin-1-yl]acetamide?
N-(2-chlorophenyl)-2-[4-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]piperazin-1-yl]acetamide has a molecular weight of 403.87 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[4-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 5077276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).