N-[(2S)-1-[2-(4-ethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

C22H27N3O3 — CID 55942890

IUPACN-[(2S)-1-[2-(4-ethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCCc1ccc(C(=O)NNC(=O)[C@@H](NC(=O)c2ccc(C)cc2)C(C)C)cc1
InChIInChI=1S/C22H27N3O3/c1-5-16-8-12-18(13-9-16)21(27)24-25-22(28)19(14(2)3)23-20(26)17-10-6-15(4)7-11-17/h6-14,19H,5H2,1-4H3,(H,23,26)(H,24,27)(H,25,28)/t19-/m0/s1
InChIKeyGDCUHCDNNXKJRH-IBGZPJMESA-N
MW381.48 g/mol
LogP2.77
Rot. Bonds6

About N-[(2S)-1-[2-(4-ethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

N-[(2S)-1-[2-(4-ethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (PubChem CID 55942890) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[(2S)-1-[2-(4-ethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(4-ethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
PubChem CID55942890
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-[(2S)-1-[2-(4-ethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCCc1ccc(C(=O)NNC(=O)[C@@H](NC(=O)c2ccc(C)cc2)C(C)C)cc1
InChIInChI=1S/C22H27N3O3/c1-5-16-8-12-18(13-9-16)21(27)24-25-22(28)19(14(2)3)23-20(26)17-10-6-15(4)7-11-17/h6-14,19H,5H2,1-4H3,(H,23,26)(H,24,27)(H,25,28)/t19-/m0/s1
InChIKeyGDCUHCDNNXKJRH-IBGZPJMESA-N
XLogP2.77
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[3-methyl-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 3919452
N-[(2S)-3-methyl-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]furan-2-carboxamide
CID 9365986
(2S)-2-[(4-ethylbenzoyl)amino]-3-methylbutanoate
CID 6968937
2-ethoxy-N-[(2S)-3-methyl-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 2712984
N-[(1R)-1-(4-ethylphenyl)ethyl]-4-methylbenzamide
CID 51857347
N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 119506026
N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4266807
N-[1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 3911653
4-methyl-N-[(2S)-3-methyl-1-(5-methylhexan-2-ylamino)-1-oxobutan-2-yl]benzamide
CID 55944241
N-[1-[1-(4-ethylphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 75130560
N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide;hydrochloride
CID 119548129
N-[1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55341774

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(4-ethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(2S)-1-[2-(4-ethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (CID 55942890) is N-[(2S)-1-[2-(4-ethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[2-(4-ethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[2-(4-ethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is CCc1ccc(C(=O)NNC(=O)[C@@H](NC(=O)c2ccc(C)cc2)C(C)C)cc1.
What is the InChIKey of N-[(2S)-1-[2-(4-ethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The InChIKey is GDCUHCDNNXKJRH-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N3O3/c1-5-16-8-12-18(13-9-16)21(27)24-25-22(28)19(14(2)3)23-20(26)17-10-6-15(4)7-11-17/h6-14,19H,5H2,1-4H3,(H,23,26)(H,24,27)(H,25,28)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(4-ethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
N-[(2S)-1-[2-(4-ethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide has a molecular weight of 381.48 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(4-ethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 55942890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).