[1-[2-acetyl-4-(butanoylamino)phenoxy]-3-[4-nitrooxybutanoyl(propan-2-yl)amino]propan-2-yl] formate

C23H33N3O9 — CID 143057595

IUPAC[1-[2-acetyl-4-(butanoylamino)phenoxy]-3-[4-nitrooxybutanoyl(propan-2-yl)amino]propan-2-yl] formate
SMILESCCCC(=O)Nc1ccc(OCC(CN(C(=O)CCCO[N+](=O)[O-])C(C)C)OC=O)c(C(C)=O)c1
InChIInChI=1S/C23H33N3O9/c1-5-7-22(29)24-18-9-10-21(20(12-18)17(4)28)33-14-19(34-15-27)13-25(16(2)3)23(30)8-6-11-35-26(31)32/h9-10,12,15-16,19H,5-8,11,13-14H2,1-4H3,(H,24,29)
InChIKeyOYRPRTCJFXQUFH-UHFFFAOYSA-N
MW495.53 g/mol
LogP2.77
Rot. Bonds17

About [1-[2-acetyl-4-(butanoylamino)phenoxy]-3-[4-nitrooxybutanoyl(propan-2-yl)amino]propan-2-yl] formate

[1-[2-acetyl-4-(butanoylamino)phenoxy]-3-[4-nitrooxybutanoyl(propan-2-yl)amino]propan-2-yl] formate (PubChem CID 143057595) has the molecular formula C23H33N3O9 and a molecular weight of 495.53 g/mol. Its IUPAC name is [1-[2-acetyl-4-(butanoylamino)phenoxy]-3-[4-nitrooxybutanoyl(propan-2-yl)amino]propan-2-yl] formate.

Molecular Properties

Compound Name[1-[2-acetyl-4-(butanoylamino)phenoxy]-3-[4-nitrooxybutanoyl(propan-2-yl)amino]propan-2-yl] formate
PubChem CID143057595
Molecular FormulaC23H33N3O9
Molecular Weight495.53 g/mol
Exact Mass495.22
IUPAC Name[1-[2-acetyl-4-(butanoylamino)phenoxy]-3-[4-nitrooxybutanoyl(propan-2-yl)amino]propan-2-yl] formate
SMILESCCCC(=O)Nc1ccc(OCC(CN(C(=O)CCCO[N+](=O)[O-])C(C)C)OC=O)c(C(C)=O)c1
InChIInChI=1S/C23H33N3O9/c1-5-7-22(29)24-18-9-10-21(20(12-18)17(4)28)33-14-19(34-15-27)13-25(16(2)3)23(30)8-6-11-35-26(31)32/h9-10,12,15-16,19H,5-8,11,13-14H2,1-4H3,(H,24,29)
InChIKeyOYRPRTCJFXQUFH-UHFFFAOYSA-N
XLogP2.77
TPSA154.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[3-acetyl-4-(2-ethoxyethoxy)phenyl]butanamide
CID 75438927
N-[3-acetyl-4-[2-(2-methylphenoxy)ethoxy]phenyl]butanamide
CID 52891638
[3-[[2-[[3-[2-acetyl-4-(butanoylamino)phenoxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-2,2-dimethyl-3-oxopropyl] nitrate
CID 70380767
N-[3-acetyl-4-[2-(4-bromophenoxy)ethoxy]phenyl]butanamide
CID 31471787
N-[3-acetyl-4-[(4-bromophenyl)methoxy]phenyl]butanamide
CID 16545454
[1-[2-acetyl-4-(butanoylamino)phenoxy]-3-(propan-2-ylamino)propan-2-yl] 4-[(dihydroxyamino)oxymethyl]benzoate
CID 89013711
N-[3-acetyl-4-[(4-methylphenyl)methoxy]phenyl]butanamide
CID 31472185
N-[3-acetyl-4-[(2-chlorophenyl)methoxy]phenyl]butanamide
CID 31471763
N-[3-acetyl-4-[2-(cycloheptylamino)-2-oxoethoxy]phenyl]butanamide
CID 31471779
N-[3-acetyl-4-[2-[5-(dimethylsulfamoyl)-2,3-dimethylanilino]-2-oxoethoxy]phenyl]butanamide
CID 24581992
N-(3-acetyl-4-methylphenyl)butanamide;ethane
CID 153353610
N-[3-(butanoylamino)phenyl]-2-(2-methylpropoxy)benzamide
CID 17187605

Frequently Asked Questions

What is the IUPAC name of [1-[2-acetyl-4-(butanoylamino)phenoxy]-3-[4-nitrooxybutanoyl(propan-2-yl)amino]propan-2-yl] formate?
The IUPAC name of [1-[2-acetyl-4-(butanoylamino)phenoxy]-3-[4-nitrooxybutanoyl(propan-2-yl)amino]propan-2-yl] formate (CID 143057595) is [1-[2-acetyl-4-(butanoylamino)phenoxy]-3-[4-nitrooxybutanoyl(propan-2-yl)amino]propan-2-yl] formate.
What is the SMILES notation for [1-[2-acetyl-4-(butanoylamino)phenoxy]-3-[4-nitrooxybutanoyl(propan-2-yl)amino]propan-2-yl] formate?
The canonical SMILES for [1-[2-acetyl-4-(butanoylamino)phenoxy]-3-[4-nitrooxybutanoyl(propan-2-yl)amino]propan-2-yl] formate is CCCC(=O)Nc1ccc(OCC(CN(C(=O)CCCO[N+](=O)[O-])C(C)C)OC=O)c(C(C)=O)c1.
What is the InChIKey of [1-[2-acetyl-4-(butanoylamino)phenoxy]-3-[4-nitrooxybutanoyl(propan-2-yl)amino]propan-2-yl] formate?
The InChIKey is OYRPRTCJFXQUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O9/c1-5-7-22(29)24-18-9-10-21(20(12-18)17(4)28)33-14-19(34-15-27)13-25(16(2)3)23(30)8-6-11-35-26(31)32/h9-10,12,15-16,19H,5-8,11,13-14H2,1-4H3,(H,24,29).
What are the key properties of [1-[2-acetyl-4-(butanoylamino)phenoxy]-3-[4-nitrooxybutanoyl(propan-2-yl)amino]propan-2-yl] formate?
[1-[2-acetyl-4-(butanoylamino)phenoxy]-3-[4-nitrooxybutanoyl(propan-2-yl)amino]propan-2-yl] formate has a molecular weight of 495.53 g/mol, XLogP of 2.77, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-acetyl-4-(butanoylamino)phenoxy]-3-[4-nitrooxybutanoyl(propan-2-yl)amino]propan-2-yl] formate is sourced from PubChem (CID 143057595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).