benzyl N-[5-(4-fluoro-3,5-dimethylanilino)-6-(hydroxyamino)-6-oxohexyl]carbamate

C22H28FN3O4 — CID 87720869

IUPACbenzyl N-[5-(4-fluoro-3,5-dimethylanilino)-6-(hydroxyamino)-6-oxohexyl]carbamate
SMILESCc1cc(NC(CCCCNC(=O)OCc2ccccc2)C(=O)NO)cc(C)c1F
InChIInChI=1S/C22H28FN3O4/c1-15-12-18(13-16(2)20(15)23)25-19(21(27)26-29)10-6-7-11-24-22(28)30-14-17-8-4-3-5-9-17/h3-5,8-9,12-13,19,25,29H,6-7,10-11,14H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyGGOIMVMJDBLBRK-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.83
Rot. Bonds10

About benzyl N-[5-(4-fluoro-3,5-dimethylanilino)-6-(hydroxyamino)-6-oxohexyl]carbamate

benzyl N-[5-(4-fluoro-3,5-dimethylanilino)-6-(hydroxyamino)-6-oxohexyl]carbamate (PubChem CID 87720869) has the molecular formula C22H28FN3O4 and a molecular weight of 417.48 g/mol. Its IUPAC name is benzyl N-[5-(4-fluoro-3,5-dimethylanilino)-6-(hydroxyamino)-6-oxohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-(4-fluoro-3,5-dimethylanilino)-6-(hydroxyamino)-6-oxohexyl]carbamate
PubChem CID87720869
Molecular FormulaC22H28FN3O4
Molecular Weight417.48 g/mol
Exact Mass417.21
IUPAC Namebenzyl N-[5-(4-fluoro-3,5-dimethylanilino)-6-(hydroxyamino)-6-oxohexyl]carbamate
SMILESCc1cc(NC(CCCCNC(=O)OCc2ccccc2)C(=O)NO)cc(C)c1F
InChIInChI=1S/C22H28FN3O4/c1-15-12-18(13-16(2)20(15)23)25-19(21(27)26-29)10-6-7-11-24-22(28)30-14-17-8-4-3-5-9-17/h3-5,8-9,12-13,19,25,29H,6-7,10-11,14H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyGGOIMVMJDBLBRK-UHFFFAOYSA-N
XLogP3.83
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(5S)-6-(hydroxyamino)-5-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoylamino]-6-oxohexyl]carbamate
CID 50914161
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
(2R)-6-(2,5-dimethylpyrrol-1-yl)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyhexanamide
CID 88537074
methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 170067550
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
methyl 2-[[(2R)-2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 142008477
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
benzyl N-(6-methylheptyl)carbamate
CID 59918495
benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 92526851
(2R)-6-(phenylmethoxycarbonylamino)-2-[(2,4,6-trimethylbenzoyl)amino]hexanoic acid
CID 45033062
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-(4-fluoro-3,5-dimethylanilino)-6-(hydroxyamino)-6-oxohexyl]carbamate?
The IUPAC name of benzyl N-[5-(4-fluoro-3,5-dimethylanilino)-6-(hydroxyamino)-6-oxohexyl]carbamate (CID 87720869) is benzyl N-[5-(4-fluoro-3,5-dimethylanilino)-6-(hydroxyamino)-6-oxohexyl]carbamate.
What is the SMILES notation for benzyl N-[5-(4-fluoro-3,5-dimethylanilino)-6-(hydroxyamino)-6-oxohexyl]carbamate?
The canonical SMILES for benzyl N-[5-(4-fluoro-3,5-dimethylanilino)-6-(hydroxyamino)-6-oxohexyl]carbamate is Cc1cc(NC(CCCCNC(=O)OCc2ccccc2)C(=O)NO)cc(C)c1F.
What is the InChIKey of benzyl N-[5-(4-fluoro-3,5-dimethylanilino)-6-(hydroxyamino)-6-oxohexyl]carbamate?
The InChIKey is GGOIMVMJDBLBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O4/c1-15-12-18(13-16(2)20(15)23)25-19(21(27)26-29)10-6-7-11-24-22(28)30-14-17-8-4-3-5-9-17/h3-5,8-9,12-13,19,25,29H,6-7,10-11,14H2,1-2H3,(H,24,28)(H,26,27).
What are the key properties of benzyl N-[5-(4-fluoro-3,5-dimethylanilino)-6-(hydroxyamino)-6-oxohexyl]carbamate?
benzyl N-[5-(4-fluoro-3,5-dimethylanilino)-6-(hydroxyamino)-6-oxohexyl]carbamate has a molecular weight of 417.48 g/mol, XLogP of 3.83, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-(4-fluoro-3,5-dimethylanilino)-6-(hydroxyamino)-6-oxohexyl]carbamate is sourced from PubChem (CID 87720869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).