3-methoxy-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide

C27H37N3O3 — CID 3949255

IUPAC3-methoxy-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide
SMILESCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)CC(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C27H37N3O3/c1-20(19-27(2,3)4)17-25(31)30-15-13-29(14-16-30)23-11-9-22(10-12-23)28-26(32)21-7-6-8-24(18-21)33-5/h6-12,18,20H,13-17,19H2,1-5H3,(H,28,32)
InChIKeyZVZRGFLXYXHPSZ-UHFFFAOYSA-N
MW451.61 g/mol
LogP5.06
Rot. Bonds7

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

3-methoxy-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 3949255) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is 3-methoxy-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide
PubChem CID3949255
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Name3-methoxy-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide
SMILESCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)CC(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C27H37N3O3/c1-20(19-27(2,3)4)17-25(31)30-15-13-29(14-16-30)23-11-9-22(10-12-23)28-26(32)21-7-6-8-24(18-21)33-5/h6-12,18,20H,13-17,19H2,1-5H3,(H,28,32)
InChIKeyZVZRGFLXYXHPSZ-UHFFFAOYSA-N
XLogP5.06
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 55.06
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

4-ethyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide
CID 5205904
N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide
CID 4041939
ethyl 4-[4-[(3-methoxybenzoyl)amino]phenyl]piperazine-1-carboxylate
CID 112984389
3-methoxy-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide
CID 1057837
3-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9158911
2-phenyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide
CID 3667014
3-methoxy-N-(4-morpholin-4-ylphenyl)benzamide
CID 795014
N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-3-methoxybenzamide
CID 3161473
N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide
CID 17128061
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
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 3712243

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 3-methoxy-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide (CID 3949255) is 3-methoxy-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 3-methoxy-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide is COc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)CC(C)(C)C)CC3)cc2)c1.
What is the InChIKey of 3-methoxy-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is ZVZRGFLXYXHPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-20(19-27(2,3)4)17-25(31)30-15-13-29(14-16-30)23-11-9-22(10-12-23)28-26(32)21-7-6-8-24(18-21)33-5/h6-12,18,20H,13-17,19H2,1-5H3,(H,28,32).
What are the key properties of 3-methoxy-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide?
3-methoxy-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 451.61 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 3949255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).