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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Related Compounds

Urapidil
CID 5639
1-(2-Ethoxyphenyl)piperazine
CID 83357
2H-1,4-benzoxazin-3(4H)-one
CID 72757
AC-260584
CID 9928284
3,4-Dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 26120
1-[2-(Propan-2-yloxy)phenyl]piperazine
CID 10944016
Rwj-69736
CID 9866614
Acetamide, N-(4-(3-(4-(2-methoxyphenyl)-1-piperazinyl)propoxy)phenyl)-
CID 55421
8-((6,6-dimethylhepta-2,4-diyn-1-yl)(methyl)amino)-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 102008720
N-(2-methoxyphenyl)-2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetamide
CID 2834475
Rwj-38063
CID 9887378
Rwj-68157
CID 9888164

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).