3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(2-phenoxyacetyl)amino]butanamide

C25H34N4O3 — CID 134016392

IUPAC3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(2-phenoxyacetyl)amino]butanamide
SMILESCc1cc(NC(=O)C(NC(=O)COc2ccccc2)C(C)C)ccc1N1CCN(C)CC1
InChIInChI=1S/C25H34N4O3/c1-18(2)24(27-23(30)17-32-21-8-6-5-7-9-21)25(31)26-20-10-11-22(19(3)16-20)29-14-12-28(4)13-15-29/h5-11,16,18,24H,12-15,17H2,1-4H3,(H,26,31)(H,27,30)
InChIKeyWVZUJAANQIXBBY-UHFFFAOYSA-N
MW438.57 g/mol
LogP2.91
Rot. Bonds8

About 3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(2-phenoxyacetyl)amino]butanamide

3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(2-phenoxyacetyl)amino]butanamide (PubChem CID 134016392) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(2-phenoxyacetyl)amino]butanamide.

Molecular Properties

Compound Name3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(2-phenoxyacetyl)amino]butanamide
PubChem CID134016392
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(2-phenoxyacetyl)amino]butanamide
SMILESCc1cc(NC(=O)C(NC(=O)COc2ccccc2)C(C)C)ccc1N1CCN(C)CC1
InChIInChI=1S/C25H34N4O3/c1-18(2)24(27-23(30)17-32-21-8-6-5-7-9-21)25(31)26-20-10-11-22(19(3)16-20)29-14-12-28(4)13-15-29/h5-11,16,18,24H,12-15,17H2,1-4H3,(H,26,31)(H,27,30)
InChIKeyWVZUJAANQIXBBY-UHFFFAOYSA-N
XLogP2.91
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(azepan-1-yl)phenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 56523145
4-methyl-N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]benzamide
CID 134016340
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-phenoxyacetamide
CID 2995302
N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]furan-2-carboxamide
CID 134016359
2-(4-acetylphenoxy)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 51273423
3-methyl-2-[(2-phenoxyacetyl)amino]-N-pyridin-4-ylbutanamide
CID 51193908
(2S)-N-(3-chlorophenyl)-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 9042312
3-methyl-2-[(2-phenoxyacetyl)amino]-N-(4-pyrrol-1-ylphenyl)butanamide
CID 167966694
N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 9271077
N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 24535265
4-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxopentan-2-yl]benzamide
CID 134016338
2-(2,5-dimethylphenoxy)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 39726745

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(2-phenoxyacetyl)amino]butanamide?
The IUPAC name of 3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(2-phenoxyacetyl)amino]butanamide (CID 134016392) is 3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(2-phenoxyacetyl)amino]butanamide.
What is the SMILES notation for 3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(2-phenoxyacetyl)amino]butanamide?
The canonical SMILES for 3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(2-phenoxyacetyl)amino]butanamide is Cc1cc(NC(=O)C(NC(=O)COc2ccccc2)C(C)C)ccc1N1CCN(C)CC1.
What is the InChIKey of 3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(2-phenoxyacetyl)amino]butanamide?
The InChIKey is WVZUJAANQIXBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-18(2)24(27-23(30)17-32-21-8-6-5-7-9-21)25(31)26-20-10-11-22(19(3)16-20)29-14-12-28(4)13-15-29/h5-11,16,18,24H,12-15,17H2,1-4H3,(H,26,31)(H,27,30).
What are the key properties of 3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(2-phenoxyacetyl)amino]butanamide?
3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(2-phenoxyacetyl)amino]butanamide has a molecular weight of 438.57 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(2-phenoxyacetyl)amino]butanamide is sourced from PubChem (CID 134016392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).