2-(4-butan-2-ylphenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide

C30H35N3O3 — CID 23098501

IUPAC2-(4-butan-2-ylphenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
SMILESCCC(C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)cc1
InChIInChI=1S/C30H35N3O3/c1-4-23(3)24-9-15-28(16-10-24)36-21-29(34)31-26-11-13-27(14-12-26)32-17-19-33(20-18-32)30(35)25-7-5-22(2)6-8-25/h5-16,23H,4,17-21H2,1-3H3,(H,31,34)
InChIKeyGRLVBAFIKVBSBE-UHFFFAOYSA-N
MW485.63 g/mol
LogP5.49
Rot. Bonds8

About 2-(4-butan-2-ylphenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide

2-(4-butan-2-ylphenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 23098501) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-butan-2-ylphenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
PubChem CID23098501
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Name2-(4-butan-2-ylphenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
SMILESCCC(C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)cc1
InChIInChI=1S/C30H35N3O3/c1-4-23(3)24-9-15-28(16-10-24)36-21-29(34)31-26-11-13-27(14-12-26)32-17-19-33(20-18-32)30(35)25-7-5-22(2)6-8-25/h5-16,23H,4,17-21H2,1-3H3,(H,31,34)
InChIKeyGRLVBAFIKVBSBE-UHFFFAOYSA-N
XLogP5.49
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.49
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

2-(4-bromophenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 2948180
2-(4-methylphenoxy)-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]acetamide
CID 112502701
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 3161431
N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 17335393
N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(4-methylphenoxy)acetamide
CID 3161566
2-(3,4-dimethylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 17335458
2-(4-methylphenoxy)-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 17179607
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2-(4-tert-butylphenoxy)acetamide
CID 1016330
methyl 4-[[2-(4-butan-2-ylphenoxy)acetyl]amino]benzoate
CID 4959303
N-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 71822640
2-[4-[(2S)-butan-2-yl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 918574
2-[4-[(2R)-butan-2-yl]phenoxy]-N-(4-iodophenyl)acetamide
CID 1336727

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylphenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide?
The IUPAC name of 2-(4-butan-2-ylphenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide (CID 23098501) is 2-(4-butan-2-ylphenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-(4-butan-2-ylphenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide?
The canonical SMILES for 2-(4-butan-2-ylphenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide is CCC(C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)cc1.
What is the InChIKey of 2-(4-butan-2-ylphenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide?
The InChIKey is GRLVBAFIKVBSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-4-23(3)24-9-15-28(16-10-24)36-21-29(34)31-26-11-13-27(14-12-26)32-17-19-33(20-18-32)30(35)25-7-5-22(2)6-8-25/h5-16,23H,4,17-21H2,1-3H3,(H,31,34).
What are the key properties of 2-(4-butan-2-ylphenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide?
2-(4-butan-2-ylphenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 485.63 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylphenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 23098501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).