2-phenyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide

C27H37N3O2 — CID 3667014

IUPAC2-phenyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide
SMILESCC(CC(=O)N1CCN(c2ccc(NC(=O)Cc3ccccc3)cc2)CC1)CC(C)(C)C
InChIInChI=1S/C27H37N3O2/c1-21(20-27(2,3)4)18-26(32)30-16-14-29(15-17-30)24-12-10-23(11-13-24)28-25(31)19-22-8-6-5-7-9-22/h5-13,21H,14-20H2,1-4H3,(H,28,31)
InChIKeyQBPORZUYOIINOI-UHFFFAOYSA-N
MW435.61 g/mol
LogP4.98
Rot. Bonds7

About 2-phenyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide

2-phenyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 3667014) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is 2-phenyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-phenyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide
PubChem CID3667014
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Name2-phenyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide
SMILESCC(CC(=O)N1CCN(c2ccc(NC(=O)Cc3ccccc3)cc2)CC1)CC(C)(C)C
InChIInChI=1S/C27H37N3O2/c1-21(20-27(2,3)4)18-26(32)30-16-14-29(15-17-30)24-12-10-23(11-13-24)28-25(31)19-22-8-6-5-7-9-22/h5-13,21H,14-20H2,1-4H3,(H,28,31)
InChIKeyQBPORZUYOIINOI-UHFFFAOYSA-N
XLogP4.98
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide
CID 4041939
N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-2-phenylacetamide
CID 1056059
N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]pentanamide
CID 3428512
N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]hexanamide
CID 5128882
(3R)-3,5,5-trimethyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]hexanamide
CID 1057915
3-cyclopentyl-N-[4-[4-[(3R)-3,5,5-trimethylhexanoyl]piperazin-1-yl]phenyl]propanamide
CID 1056160
4-ethyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide
CID 5205904
3-methoxy-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide
CID 3949255
N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-phenylpropanamide
CID 42767096
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-phenylacetamide
CID 969221
N-[4-(azepan-1-yl)phenyl]-2-phenylacetamide
CID 16620353
N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2-phenoxyacetamide
CID 17335308

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide?
The IUPAC name of 2-phenyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide (CID 3667014) is 2-phenyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-phenyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide?
The canonical SMILES for 2-phenyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide is CC(CC(=O)N1CCN(c2ccc(NC(=O)Cc3ccccc3)cc2)CC1)CC(C)(C)C.
What is the InChIKey of 2-phenyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide?
The InChIKey is QBPORZUYOIINOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-21(20-27(2,3)4)18-26(32)30-16-14-29(15-17-30)24-12-10-23(11-13-24)28-25(31)19-22-8-6-5-7-9-22/h5-13,21H,14-20H2,1-4H3,(H,28,31).
What are the key properties of 2-phenyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide?
2-phenyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 435.61 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 3667014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).