N-[3-(N-butylanilino)propyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide

C23H29N3O3 — CID 3244847

IUPACN-[3-(N-butylanilino)propyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCCCCN(CCCNC(=O)CN1C(=O)COc2ccccc21)c1ccccc1
InChIInChI=1S/C23H29N3O3/c1-2-3-15-25(19-10-5-4-6-11-19)16-9-14-24-22(27)17-26-20-12-7-8-13-21(20)29-18-23(26)28/h4-8,10-13H,2-3,9,14-18H2,1H3,(H,24,27)
InChIKeyFORDTMBLHBIPLF-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.22
Rot. Bonds10

About N-[3-(N-butylanilino)propyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[3-(N-butylanilino)propyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 3244847) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is N-[3-(N-butylanilino)propyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[3-(N-butylanilino)propyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID3244847
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC NameN-[3-(N-butylanilino)propyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCCCCN(CCCNC(=O)CN1C(=O)COc2ccccc21)c1ccccc1
InChIInChI=1S/C23H29N3O3/c1-2-3-15-25(19-10-5-4-6-11-19)16-9-14-24-22(27)17-26-20-12-7-8-13-21(20)29-18-23(26)28/h4-8,10-13H,2-3,9,14-18H2,1H3,(H,24,27)
InChIKeyFORDTMBLHBIPLF-UHFFFAOYSA-N
XLogP3.22
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(N-butylanilino)propyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[3-(N-butylanilino)propyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 3244847) is N-[3-(N-butylanilino)propyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[3-(N-butylanilino)propyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[3-(N-butylanilino)propyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide is CCCCN(CCCNC(=O)CN1C(=O)COc2ccccc21)c1ccccc1.
What is the InChIKey of N-[3-(N-butylanilino)propyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is FORDTMBLHBIPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-2-3-15-25(19-10-5-4-6-11-19)16-9-14-24-22(27)17-26-20-12-7-8-13-21(20)29-18-23(26)28/h4-8,10-13H,2-3,9,14-18H2,1H3,(H,24,27).
What are the key properties of N-[3-(N-butylanilino)propyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[3-(N-butylanilino)propyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 395.50 g/mol, XLogP of 3.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-butylanilino)propyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 3244847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).