benzyl-butyl-[3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propyl]azanium

C24H32N3O3+ — CID 3324481

IUPACbenzyl-butyl-[3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propyl]azanium
SMILESCCCC[NH+](CCCNC(=O)CN1C(=O)COc2ccccc21)Cc1ccccc1
InChIInChI=1S/C24H31N3O3/c1-2-3-15-26(17-20-10-5-4-6-11-20)16-9-14-25-23(28)18-27-21-12-7-8-13-22(21)30-19-24(27)29/h4-8,10-13H,2-3,9,14-19H2,1H3,(H,25,28)/p+1
InChIKeyKIMHQMAUFPDLKS-UHFFFAOYSA-O
MW410.54 g/mol
LogP1.80
Rot. Bonds11

About benzyl-butyl-[3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propyl]azanium

benzyl-butyl-[3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propyl]azanium (PubChem CID 3324481) has the molecular formula C24H32N3O3+ and a molecular weight of 410.54 g/mol. Its IUPAC name is benzyl-butyl-[3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propyl]azanium.

Molecular Properties

Compound Namebenzyl-butyl-[3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propyl]azanium
PubChem CID3324481
Molecular FormulaC24H32N3O3+
Molecular Weight410.54 g/mol
Exact Mass410.24
IUPAC Namebenzyl-butyl-[3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propyl]azanium
SMILESCCCC[NH+](CCCNC(=O)CN1C(=O)COc2ccccc21)Cc1ccccc1
InChIInChI=1S/C24H31N3O3/c1-2-3-15-26(17-20-10-5-4-6-11-20)16-9-14-25-23(28)18-27-21-12-7-8-13-22(21)30-19-24(27)29/h4-8,10-13H,2-3,9,14-19H2,1H3,(H,25,28)/p+1
InChIKeyKIMHQMAUFPDLKS-UHFFFAOYSA-O
XLogP1.80
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl-butyl-[3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propyl]azanium with MolForge

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Related Compounds

2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide
CID 46857160
2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-N-butylacetamide
CID 82338764
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylethyl)acetamide
CID 38952079
N-butyl-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 15995960
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-propylacetamide
CID 39043950
2-(3-oxo-1,4-benzoxazin-4-yl)-N-phenylmethoxyacetamide
CID 51072486
2-[4-[2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]ethyl]phenoxy]acetic acid
CID 119255406
N-(2-morpholin-4-ium-4-ylethyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3690149
2-(methylamino)-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]acetamide;hydrochloride
CID 119800548
2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-hexylacetamide
CID 3411032
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide
CID 35806835
2-(3-oxo-1,4-benzoxazin-4-yl)-N-(1-phenylethyl)acetamide
CID 3239944

Frequently Asked Questions

What is the IUPAC name of benzyl-butyl-[3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propyl]azanium?
The IUPAC name of benzyl-butyl-[3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propyl]azanium (CID 3324481) is benzyl-butyl-[3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propyl]azanium.
What is the SMILES notation for benzyl-butyl-[3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propyl]azanium?
The canonical SMILES for benzyl-butyl-[3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propyl]azanium is CCCC[NH+](CCCNC(=O)CN1C(=O)COc2ccccc21)Cc1ccccc1.
What is the InChIKey of benzyl-butyl-[3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propyl]azanium?
The InChIKey is KIMHQMAUFPDLKS-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H31N3O3/c1-2-3-15-26(17-20-10-5-4-6-11-20)16-9-14-25-23(28)18-27-21-12-7-8-13-22(21)30-19-24(27)29/h4-8,10-13H,2-3,9,14-19H2,1H3,(H,25,28)/p+1.
What are the key properties of benzyl-butyl-[3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propyl]azanium?
benzyl-butyl-[3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propyl]azanium has a molecular weight of 410.54 g/mol, XLogP of 1.80, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-butyl-[3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propyl]azanium is sourced from PubChem (CID 3324481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).