N-[(2S)-1-(hydroxyamino)-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]-4-methylbenzamide

C25H26N2O4 — CID 71452975

IUPACN-[(2S)-1-(hydroxyamino)-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H](Cc2ccc(OCCc3ccccc3)cc2)C(=O)NO)cc1
InChIInChI=1S/C25H26N2O4/c1-18-7-11-21(12-8-18)24(28)26-23(25(29)27-30)17-20-9-13-22(14-10-20)31-16-15-19-5-3-2-4-6-19/h2-14,23,30H,15-17H2,1H3,(H,26,28)(H,27,29)/t23-/m0/s1
InChIKeyCSMSDQFQJKDBEB-QHCPKHFHSA-N
MW418.49 g/mol
LogP3.46
Rot. Bonds9

About N-[(2S)-1-(hydroxyamino)-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]-4-methylbenzamide

N-[(2S)-1-(hydroxyamino)-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]-4-methylbenzamide (PubChem CID 71452975) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is N-[(2S)-1-(hydroxyamino)-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(hydroxyamino)-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]-4-methylbenzamide
PubChem CID71452975
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC NameN-[(2S)-1-(hydroxyamino)-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H](Cc2ccc(OCCc3ccccc3)cc2)C(=O)NO)cc1
InChIInChI=1S/C25H26N2O4/c1-18-7-11-21(12-8-18)24(28)26-23(25(29)27-30)17-20-9-13-22(14-10-20)31-16-15-19-5-3-2-4-6-19/h2-14,23,30H,15-17H2,1H3,(H,26,28)(H,27,29)/t23-/m0/s1
InChIKeyCSMSDQFQJKDBEB-QHCPKHFHSA-N
XLogP3.46
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-bis[1-amino-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]benzene-1,4-dicarboxamide
CID 102065474
N-hydroxy-2-[[2-(4-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 71601395
1-N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-N-[1-amino-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]benzene-1,4-dicarboxamide
CID 102065478
N-[1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]benzamide
CID 3880826
N-[1-[2-(4-fluorophenoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 55597798
methyl 2-[[4-(2-naphthalen-2-ylethoxy)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 66912801
N-[1-[2-(4-chlorophenoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 4001085
4-[[2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid
CID 3075205
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide;methane
CID 157286348
2-(4-methylphenoxy)ethyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 8578888
1-methyl-4-(2-phenylethoxy)benzene;dihydrochloride
CID 174678575
(2R)-2-[(4-ethoxybenzoyl)amino]-3-phenylpropanoate
CID 6947599

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(hydroxyamino)-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(2S)-1-(hydroxyamino)-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]-4-methylbenzamide (CID 71452975) is N-[(2S)-1-(hydroxyamino)-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-(hydroxyamino)-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(2S)-1-(hydroxyamino)-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@@H](Cc2ccc(OCCc3ccccc3)cc2)C(=O)NO)cc1.
What is the InChIKey of N-[(2S)-1-(hydroxyamino)-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]-4-methylbenzamide?
The InChIKey is CSMSDQFQJKDBEB-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-18-7-11-21(12-8-18)24(28)26-23(25(29)27-30)17-20-9-13-22(14-10-20)31-16-15-19-5-3-2-4-6-19/h2-14,23,30H,15-17H2,1H3,(H,26,28)(H,27,29)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-(hydroxyamino)-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]-4-methylbenzamide?
N-[(2S)-1-(hydroxyamino)-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]-4-methylbenzamide has a molecular weight of 418.49 g/mol, XLogP of 3.46, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(hydroxyamino)-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 71452975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).