4-(2,5-dimethylphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-oxobutanamide

C27H37N3O2 — CID 46448458

IUPAC4-(2,5-dimethylphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-oxobutanamide
SMILESCc1cccc(N2CCN(CCCCNC(=O)CCC(=O)c3cc(C)ccc3C)CC2)c1
InChIInChI=1S/C27H37N3O2/c1-21-7-6-8-24(19-21)30-17-15-29(16-18-30)14-5-4-13-28-27(32)12-11-26(31)25-20-22(2)9-10-23(25)3/h6-10,19-20H,4-5,11-18H2,1-3H3,(H,28,32)
InChIKeyKBIQZIZDSDAZMC-UHFFFAOYSA-N
MW435.61 g/mol
LogP4.29
Rot. Bonds10

About 4-(2,5-dimethylphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-oxobutanamide

4-(2,5-dimethylphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-oxobutanamide (PubChem CID 46448458) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-oxobutanamide
PubChem CID46448458
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Name4-(2,5-dimethylphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-oxobutanamide
SMILESCc1cccc(N2CCN(CCCCNC(=O)CCC(=O)c3cc(C)ccc3C)CC2)c1
InChIInChI=1S/C27H37N3O2/c1-21-7-6-8-24(19-21)30-17-15-29(16-18-30)14-5-4-13-28-27(32)12-11-26(31)25-20-22(2)9-10-23(25)3/h6-10,19-20H,4-5,11-18H2,1-3H3,(H,28,32)
InChIKeyKBIQZIZDSDAZMC-UHFFFAOYSA-N
XLogP4.29
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 86981700
4-(2,5-dimethylphenyl)-4-oxo-N-(3-piperazin-1-ylpropyl)butanamide
CID 119392750
3-(3-chlorophenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propanamide
CID 55662231
2-methoxy-5-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 55662172
2-methyl-N-[3-[4-[4-(3-methylphenyl)piperazin-1-yl]butylamino]-3-oxopropyl]cyclopropane-1-carboxamide
CID 55662153
5-(4-methoxyphenyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-5-oxopentanamide
CID 55911151
4-(4-bromophenyl)-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-oxobutanamide
CID 46462338
3-(3-methoxyphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propanamide
CID 34251751
3-(2,3-dimethylphenoxy)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]propanamide
CID 55624420
2,5-dimethyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224502
2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 39306024
N'-(2-cyanoethyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-N'-phenylbutanediamide
CID 56504511

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-oxobutanamide?
The IUPAC name of 4-(2,5-dimethylphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-oxobutanamide (CID 46448458) is 4-(2,5-dimethylphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-oxobutanamide.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-oxobutanamide?
The canonical SMILES for 4-(2,5-dimethylphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-oxobutanamide is Cc1cccc(N2CCN(CCCCNC(=O)CCC(=O)c3cc(C)ccc3C)CC2)c1.
What is the InChIKey of 4-(2,5-dimethylphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-oxobutanamide?
The InChIKey is KBIQZIZDSDAZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-21-7-6-8-24(19-21)30-17-15-29(16-18-30)14-5-4-13-28-27(32)12-11-26(31)25-20-22(2)9-10-23(25)3/h6-10,19-20H,4-5,11-18H2,1-3H3,(H,28,32).
What are the key properties of 4-(2,5-dimethylphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-oxobutanamide?
4-(2,5-dimethylphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-oxobutanamide has a molecular weight of 435.61 g/mol, XLogP of 4.29, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-oxobutanamide is sourced from PubChem (CID 46448458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).