4-ethoxy-N-[3-methyl-1-oxo-1-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylamino]butan-2-yl]benzamide

C27H32N4O3 — CID 55891143

IUPAC4-ethoxy-N-[3-methyl-1-oxo-1-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylamino]butan-2-yl]benzamide
SMILESCCOc1ccc(C(=O)NC(C(=O)NCc2nn(-c3ccccc3)c3c2CCC3)C(C)C)cc1
InChIInChI=1S/C27H32N4O3/c1-4-34-21-15-13-19(14-16-21)26(32)29-25(18(2)3)27(33)28-17-23-22-11-8-12-24(22)31(30-23)20-9-6-5-7-10-20/h5-7,9-10,13-16,18,25H,4,8,11-12,17H2,1-3H3,(H,28,33)(H,29,32)
InChIKeyMTVXTFQNYVUEIN-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.83
Rot. Bonds9

About 4-ethoxy-N-[3-methyl-1-oxo-1-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylamino]butan-2-yl]benzamide

4-ethoxy-N-[3-methyl-1-oxo-1-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylamino]butan-2-yl]benzamide (PubChem CID 55891143) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 4-ethoxy-N-[3-methyl-1-oxo-1-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylamino]butan-2-yl]benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[3-methyl-1-oxo-1-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylamino]butan-2-yl]benzamide
PubChem CID55891143
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name4-ethoxy-N-[3-methyl-1-oxo-1-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylamino]butan-2-yl]benzamide
SMILESCCOc1ccc(C(=O)NC(C(=O)NCc2nn(-c3ccccc3)c3c2CCC3)C(C)C)cc1
InChIInChI=1S/C27H32N4O3/c1-4-34-21-15-13-19(14-16-21)26(32)29-25(18(2)3)27(33)28-17-23-22-11-8-12-24(22)31(30-23)20-9-6-5-7-10-20/h5-7,9-10,13-16,18,25H,4,8,11-12,17H2,1-3H3,(H,28,33)(H,29,32)
InChIKeyMTVXTFQNYVUEIN-UHFFFAOYSA-N
XLogP3.83
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 2598147
N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 4799830
4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 119503972
3-benzamido-4-methyl-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]benzamide
CID 55862192
3-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid
CID 120525607
4-ethoxy-N-[3-methyl-1-[(2-nitrophenyl)methylamino]-1-oxobutan-2-yl]benzamide
CID 55798752
N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 55329551
4-ethoxy-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2668522
N-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 8008525
4-ethoxy-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide
CID 119433829
(2S)-2-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119943039
N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 55862319

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[3-methyl-1-oxo-1-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylamino]butan-2-yl]benzamide?
The IUPAC name of 4-ethoxy-N-[3-methyl-1-oxo-1-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylamino]butan-2-yl]benzamide (CID 55891143) is 4-ethoxy-N-[3-methyl-1-oxo-1-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylamino]butan-2-yl]benzamide.
What is the SMILES notation for 4-ethoxy-N-[3-methyl-1-oxo-1-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylamino]butan-2-yl]benzamide?
The canonical SMILES for 4-ethoxy-N-[3-methyl-1-oxo-1-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylamino]butan-2-yl]benzamide is CCOc1ccc(C(=O)NC(C(=O)NCc2nn(-c3ccccc3)c3c2CCC3)C(C)C)cc1.
What is the InChIKey of 4-ethoxy-N-[3-methyl-1-oxo-1-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylamino]butan-2-yl]benzamide?
The InChIKey is MTVXTFQNYVUEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-4-34-21-15-13-19(14-16-21)26(32)29-25(18(2)3)27(33)28-17-23-22-11-8-12-24(22)31(30-23)20-9-6-5-7-10-20/h5-7,9-10,13-16,18,25H,4,8,11-12,17H2,1-3H3,(H,28,33)(H,29,32).
What are the key properties of 4-ethoxy-N-[3-methyl-1-oxo-1-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylamino]butan-2-yl]benzamide?
4-ethoxy-N-[3-methyl-1-oxo-1-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylamino]butan-2-yl]benzamide has a molecular weight of 460.58 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[3-methyl-1-oxo-1-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylamino]butan-2-yl]benzamide is sourced from PubChem (CID 55891143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).