2-(2,4-dimethylphenoxy)-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]acetamide

C28H31N3O3 — CID 979705

IUPAC2-(2,4-dimethylphenoxy)-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
SMILESCc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)c(C)c1
InChIInChI=1S/C28H31N3O3/c1-20-8-13-26(22(3)18-20)34-19-27(32)29-23-9-11-24(12-10-23)30-14-16-31(17-15-30)28(33)25-7-5-4-6-21(25)2/h4-13,18H,14-17,19H2,1-3H3,(H,29,32)
InChIKeyBDITVIUHYINZOS-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.59
Rot. Bonds6

About 2-(2,4-dimethylphenoxy)-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]acetamide

2-(2,4-dimethylphenoxy)-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 979705) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-(2,4-dimethylphenoxy)-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(2,4-dimethylphenoxy)-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
PubChem CID979705
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name2-(2,4-dimethylphenoxy)-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
SMILESCc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)c(C)c1
InChIInChI=1S/C28H31N3O3/c1-20-8-13-26(22(3)18-20)34-19-27(32)29-23-9-11-24(12-10-23)30-14-16-31(17-15-30)28(33)25-7-5-4-6-21(25)2/h4-13,18H,14-17,19H2,1-3H3,(H,29,32)
InChIKeyBDITVIUHYINZOS-UHFFFAOYSA-N
XLogP4.59
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(2,4-dimethylphenoxy)acetamide
CID 1090215
N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2-methylphenoxy)acetamide
CID 3161569
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-(2-methylphenoxy)acetamide
CID 3287897
2-methyl-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 4500933
2-(4-chloro-2-methylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 17335450
N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 1056092
3,4-dimethyl-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 4500935
2-methoxy-3-methyl-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2948670
N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3572173
N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 1397624
N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2,4-dimethylphenoxy)acetamide
CID 17111893
N-[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]-2-hydroxyphenyl]-2-methylbenzamide
CID 9322656

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenoxy)-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]acetamide?
The IUPAC name of 2-(2,4-dimethylphenoxy)-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]acetamide (CID 979705) is 2-(2,4-dimethylphenoxy)-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-(2,4-dimethylphenoxy)-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]acetamide?
The canonical SMILES for 2-(2,4-dimethylphenoxy)-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]acetamide is Cc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenoxy)-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]acetamide?
The InChIKey is BDITVIUHYINZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-20-8-13-26(22(3)18-20)34-19-27(32)29-23-9-11-24(12-10-23)30-14-16-31(17-15-30)28(33)25-7-5-4-6-21(25)2/h4-13,18H,14-17,19H2,1-3H3,(H,29,32).
What are the key properties of 2-(2,4-dimethylphenoxy)-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]acetamide?
2-(2,4-dimethylphenoxy)-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 457.57 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenoxy)-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 979705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).