[1-[2-acetyl-4-(butanoylamino)phenoxy]-3-(propan-2-ylamino)propan-2-yl] 4-[(dihydroxyamino)oxymethyl]benzoate

C26H35N3O8 — CID 89013711

IUPAC[1-[2-acetyl-4-(butanoylamino)phenoxy]-3-(propan-2-ylamino)propan-2-yl] 4-[(dihydroxyamino)oxymethyl]benzoate
SMILESCCCC(=O)Nc1ccc(OCC(CNC(C)C)OC(=O)c2ccc(CON(O)O)cc2)c(C(C)=O)c1
InChIInChI=1S/C26H35N3O8/c1-5-6-25(31)28-21-11-12-24(23(13-21)18(4)30)35-16-22(14-27-17(2)3)37-26(32)20-9-7-19(8-10-20)15-36-29(33)34/h7-13,17,22,27,33-34H,5-6,14-16H2,1-4H3,(H,28,31)
InChIKeyDZOGVCFOGRIMNT-UHFFFAOYSA-N
MW517.58 g/mol
LogP3.74
Rot. Bonds15

About [1-[2-acetyl-4-(butanoylamino)phenoxy]-3-(propan-2-ylamino)propan-2-yl] 4-[(dihydroxyamino)oxymethyl]benzoate

[1-[2-acetyl-4-(butanoylamino)phenoxy]-3-(propan-2-ylamino)propan-2-yl] 4-[(dihydroxyamino)oxymethyl]benzoate (PubChem CID 89013711) has the molecular formula C26H35N3O8 and a molecular weight of 517.58 g/mol. Its IUPAC name is [1-[2-acetyl-4-(butanoylamino)phenoxy]-3-(propan-2-ylamino)propan-2-yl] 4-[(dihydroxyamino)oxymethyl]benzoate.

Molecular Properties

Compound Name[1-[2-acetyl-4-(butanoylamino)phenoxy]-3-(propan-2-ylamino)propan-2-yl] 4-[(dihydroxyamino)oxymethyl]benzoate
PubChem CID89013711
Molecular FormulaC26H35N3O8
Molecular Weight517.58 g/mol
Exact Mass517.24
IUPAC Name[1-[2-acetyl-4-(butanoylamino)phenoxy]-3-(propan-2-ylamino)propan-2-yl] 4-[(dihydroxyamino)oxymethyl]benzoate
SMILESCCCC(=O)Nc1ccc(OCC(CNC(C)C)OC(=O)c2ccc(CON(O)O)cc2)c(C(C)=O)c1
InChIInChI=1S/C26H35N3O8/c1-5-6-25(31)28-21-11-12-24(23(13-21)18(4)30)35-16-22(14-27-17(2)3)37-26(32)20-9-7-19(8-10-20)15-36-29(33)34/h7-13,17,22,27,33-34H,5-6,14-16H2,1-4H3,(H,28,31)
InChIKeyDZOGVCFOGRIMNT-UHFFFAOYSA-N
XLogP3.74
TPSA146.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[3-acetyl-4-[(4-bromophenyl)methoxy]phenyl]butanamide
CID 16545454
N-[3-acetyl-4-[(4-methylphenyl)methoxy]phenyl]butanamide
CID 31472185
N-[3-acetyl-4-(2-ethoxyethoxy)phenyl]butanamide
CID 75438927
N-[3-acetyl-4-[2-(4-bromophenoxy)ethoxy]phenyl]butanamide
CID 31471787
N-[3-acetyl-4-[(2-chlorophenyl)methoxy]phenyl]butanamide
CID 31471763
N-[3-acetyl-4-[2-(2-methylphenoxy)ethoxy]phenyl]butanamide
CID 52891638
N-[3-acetyl-4-[2-(cycloheptylamino)-2-oxoethoxy]phenyl]butanamide
CID 31471779
[1-[2-acetyl-4-(butanoylamino)phenoxy]-3-[4-nitrooxybutanoyl(propan-2-yl)amino]propan-2-yl] formate
CID 143057595
N-[3-acetyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]butanamide
CID 55602601
N-[3-butanoyl-4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide;hydrochloride
CID 71315203
N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide
CID 14472928
N-(3-acetyl-4-methylphenyl)butanamide;ethane
CID 153353610

Frequently Asked Questions

What is the IUPAC name of [1-[2-acetyl-4-(butanoylamino)phenoxy]-3-(propan-2-ylamino)propan-2-yl] 4-[(dihydroxyamino)oxymethyl]benzoate?
The IUPAC name of [1-[2-acetyl-4-(butanoylamino)phenoxy]-3-(propan-2-ylamino)propan-2-yl] 4-[(dihydroxyamino)oxymethyl]benzoate (CID 89013711) is [1-[2-acetyl-4-(butanoylamino)phenoxy]-3-(propan-2-ylamino)propan-2-yl] 4-[(dihydroxyamino)oxymethyl]benzoate.
What is the SMILES notation for [1-[2-acetyl-4-(butanoylamino)phenoxy]-3-(propan-2-ylamino)propan-2-yl] 4-[(dihydroxyamino)oxymethyl]benzoate?
The canonical SMILES for [1-[2-acetyl-4-(butanoylamino)phenoxy]-3-(propan-2-ylamino)propan-2-yl] 4-[(dihydroxyamino)oxymethyl]benzoate is CCCC(=O)Nc1ccc(OCC(CNC(C)C)OC(=O)c2ccc(CON(O)O)cc2)c(C(C)=O)c1.
What is the InChIKey of [1-[2-acetyl-4-(butanoylamino)phenoxy]-3-(propan-2-ylamino)propan-2-yl] 4-[(dihydroxyamino)oxymethyl]benzoate?
The InChIKey is DZOGVCFOGRIMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O8/c1-5-6-25(31)28-21-11-12-24(23(13-21)18(4)30)35-16-22(14-27-17(2)3)37-26(32)20-9-7-19(8-10-20)15-36-29(33)34/h7-13,17,22,27,33-34H,5-6,14-16H2,1-4H3,(H,28,31).
What are the key properties of [1-[2-acetyl-4-(butanoylamino)phenoxy]-3-(propan-2-ylamino)propan-2-yl] 4-[(dihydroxyamino)oxymethyl]benzoate?
[1-[2-acetyl-4-(butanoylamino)phenoxy]-3-(propan-2-ylamino)propan-2-yl] 4-[(dihydroxyamino)oxymethyl]benzoate has a molecular weight of 517.58 g/mol, XLogP of 3.74, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-acetyl-4-(butanoylamino)phenoxy]-3-(propan-2-ylamino)propan-2-yl] 4-[(dihydroxyamino)oxymethyl]benzoate is sourced from PubChem (CID 89013711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).