2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]benzamide

C25H33N3O3 — CID 2415620

IUPAC2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]benzamide
SMILESCCOc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc(N2CCCCC2)cc1)C(C)C
InChIInChI=1S/C25H33N3O3/c1-4-31-22-11-7-6-10-21(22)24(29)27-23(18(2)3)25(30)26-19-12-14-20(15-13-19)28-16-8-5-9-17-28/h6-7,10-15,18,23H,4-5,8-9,16-17H2,1-3H3,(H,26,30)(H,27,29)/t23-/m0/s1
InChIKeyWIJUXMBFPGMFEP-QHCPKHFHSA-N
MW423.56 g/mol
LogP4.47
Rot. Bonds8

About 2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]benzamide

2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]benzamide (PubChem CID 2415620) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]benzamide
PubChem CID2415620
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]benzamide
SMILESCCOc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc(N2CCCCC2)cc1)C(C)C
InChIInChI=1S/C25H33N3O3/c1-4-31-22-11-7-6-10-21(22)24(29)27-23(18(2)3)25(30)26-19-12-14-20(15-13-19)28-16-8-5-9-17-28/h6-7,10-15,18,23H,4-5,8-9,16-17H2,1-3H3,(H,26,30)(H,27,29)/t23-/m0/s1
InChIKeyWIJUXMBFPGMFEP-QHCPKHFHSA-N
XLogP4.47
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.47
H-Bond Donors ≤ 52
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

N-[(2S)-1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2666159
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-ethoxybenzoate
CID 8606888
N-[(2S)-1-(4-acetylanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2634723
methyl 4-[[(2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzoate
CID 8014904
2-ethoxy-N-[3-methyl-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]butan-2-yl]benzamide
CID 24635375
N-[(2S)-1-(4-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2555538
ethyl N-[1-[4-(azepan-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55650062
2-ethoxy-N-[(2S)-3-methyl-1-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]benzamide
CID 32551764
N-[4-(azepan-1-yl)phenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 56523145
N-[(2S)-1-(3-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2634786
N-[1-[4-(azepane-1-carbonyl)anilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55991059
2-ethoxy-N-[(2S)-3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]benzamide
CID 2599057

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]benzamide?
The IUPAC name of 2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]benzamide (CID 2415620) is 2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]benzamide.
What is the SMILES notation for 2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]benzamide?
The canonical SMILES for 2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]benzamide is CCOc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc(N2CCCCC2)cc1)C(C)C.
What is the InChIKey of 2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]benzamide?
The InChIKey is WIJUXMBFPGMFEP-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-4-31-22-11-7-6-10-21(22)24(29)27-23(18(2)3)25(30)26-19-12-14-20(15-13-19)28-16-8-5-9-17-28/h6-7,10-15,18,23H,4-5,8-9,16-17H2,1-3H3,(H,26,30)(H,27,29)/t23-/m0/s1.
What are the key properties of 2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]benzamide?
2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]benzamide has a molecular weight of 423.56 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]benzamide is sourced from PubChem (CID 2415620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).