aniline;benzyl N-butanoylcarbamate;ethane

C20H28N2O3 — CID 143124451

IUPACaniline;benzyl N-butanoylcarbamate;ethane
SMILESCC.CCCC(=O)NC(=O)OCc1ccccc1.Nc1ccccc1
InChIInChI=1S/C12H15NO3.C6H7N.C2H6/c1-2-6-11(14)13-12(15)16-9-10-7-4-3-5-8-10;7-6-4-2-1-3-5-6;1-2/h3-5,7-8H,2,6,9H2,1H3,(H,13,14,15);1-5H,7H2;1-2H3
InChIKeyFWLJKNPFHYDRSY-UHFFFAOYSA-N
MW344.46 g/mol
LogP4.53
Rot. Bonds4

About aniline;benzyl N-butanoylcarbamate;ethane

aniline;benzyl N-butanoylcarbamate;ethane (PubChem CID 143124451) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is aniline;benzyl N-butanoylcarbamate;ethane.

Molecular Properties

Compound Nameaniline;benzyl N-butanoylcarbamate;ethane
PubChem CID143124451
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Nameaniline;benzyl N-butanoylcarbamate;ethane
SMILESCC.CCCC(=O)NC(=O)OCc1ccccc1.Nc1ccccc1
InChIInChI=1S/C12H15NO3.C6H7N.C2H6/c1-2-6-11(14)13-12(15)16-9-10-7-4-3-5-8-10;7-6-4-2-1-3-5-6;1-2/h3-5,7-8H,2,6,9H2,1H3,(H,13,14,15);1-5H,7H2;1-2H3
InChIKeyFWLJKNPFHYDRSY-UHFFFAOYSA-N
XLogP4.53
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aniline;benzyl N-butanoylcarbamate;ethane?
The IUPAC name of aniline;benzyl N-butanoylcarbamate;ethane (CID 143124451) is aniline;benzyl N-butanoylcarbamate;ethane.
What is the SMILES notation for aniline;benzyl N-butanoylcarbamate;ethane?
The canonical SMILES for aniline;benzyl N-butanoylcarbamate;ethane is CC.CCCC(=O)NC(=O)OCc1ccccc1.Nc1ccccc1.
What is the InChIKey of aniline;benzyl N-butanoylcarbamate;ethane?
The InChIKey is FWLJKNPFHYDRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3.C6H7N.C2H6/c1-2-6-11(14)13-12(15)16-9-10-7-4-3-5-8-10;7-6-4-2-1-3-5-6;1-2/h3-5,7-8H,2,6,9H2,1H3,(H,13,14,15);1-5H,7H2;1-2H3.
What are the key properties of aniline;benzyl N-butanoylcarbamate;ethane?
aniline;benzyl N-butanoylcarbamate;ethane has a molecular weight of 344.46 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;benzyl N-butanoylcarbamate;ethane is sourced from PubChem (CID 143124451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).