2-ethoxy-N-[(2S)-3-methyl-1-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]benzamide

C26H36N4O3 — CID 32551764

IUPAC2-ethoxy-N-[(2S)-3-methyl-1-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]benzamide
SMILESCCOc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc(N2CCN(C)CC2)cc1C)C(C)C
InChIInChI=1S/C26H36N4O3/c1-6-33-23-10-8-7-9-21(23)25(31)28-24(18(2)3)26(32)27-22-12-11-20(17-19(22)4)30-15-13-29(5)14-16-30/h7-12,17-18,24H,6,13-16H2,1-5H3,(H,27,32)(H,28,31)/t24-/m0/s1
InChIKeyXOTHEGATXMRNBW-DEOSSOPVSA-N
MW452.60 g/mol
LogP3.54
Rot. Bonds8

About 2-ethoxy-N-[(2S)-3-methyl-1-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]benzamide

2-ethoxy-N-[(2S)-3-methyl-1-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]benzamide (PubChem CID 32551764) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-ethoxy-N-[(2S)-3-methyl-1-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[(2S)-3-methyl-1-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]benzamide
PubChem CID32551764
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC Name2-ethoxy-N-[(2S)-3-methyl-1-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]benzamide
SMILESCCOc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc(N2CCN(C)CC2)cc1C)C(C)C
InChIInChI=1S/C26H36N4O3/c1-6-33-23-10-8-7-9-21(23)25(31)28-24(18(2)3)26(32)27-22-12-11-20(17-19(22)4)30-15-13-29(5)14-16-30/h7-12,17-18,24H,6,13-16H2,1-5H3,(H,27,32)(H,28,31)/t24-/m0/s1
InChIKeyXOTHEGATXMRNBW-DEOSSOPVSA-N
XLogP3.54
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.54
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

2-ethoxy-N-[(2S)-3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]benzamide
CID 2599057
2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]benzamide
CID 2415620
3,4-diethoxy-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 36559277
2-ethoxy-N-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide
CID 24644906
N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 134059605
N-[(2S)-1-(5-tert-butyl-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 7611534
N-[(2S)-1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2666159
N-[(2S)-1-(3-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2634786
N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 9295659
(2R)-2-(carbamoylamino)-3-methyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)butanamide
CID 8007386
2-ethoxy-N-[(2S)-3-methyl-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 2712984
N-[(2S)-1-(4-acetylanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2634723

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[(2S)-3-methyl-1-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-ethoxy-N-[(2S)-3-methyl-1-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]benzamide (CID 32551764) is 2-ethoxy-N-[(2S)-3-methyl-1-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-ethoxy-N-[(2S)-3-methyl-1-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-ethoxy-N-[(2S)-3-methyl-1-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]benzamide is CCOc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc(N2CCN(C)CC2)cc1C)C(C)C.
What is the InChIKey of 2-ethoxy-N-[(2S)-3-methyl-1-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]benzamide?
The InChIKey is XOTHEGATXMRNBW-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-6-33-23-10-8-7-9-21(23)25(31)28-24(18(2)3)26(32)27-22-12-11-20(17-19(22)4)30-15-13-29(5)14-16-30/h7-12,17-18,24H,6,13-16H2,1-5H3,(H,27,32)(H,28,31)/t24-/m0/s1.
What are the key properties of 2-ethoxy-N-[(2S)-3-methyl-1-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]benzamide?
2-ethoxy-N-[(2S)-3-methyl-1-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]benzamide has a molecular weight of 452.60 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[(2S)-3-methyl-1-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 32551764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).