N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide

C24H31N3O3 — CID 20881738

IUPACN-[3-[benzyl(propan-2-yl)amino]propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
SMILESCc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN(Cc1ccccc1)C(C)C)O2
InChIInChI=1S/C24H31N3O3/c1-17(2)27(16-19-8-5-4-6-9-19)13-7-12-25-23(28)15-22-24(29)26-20-14-18(3)10-11-21(20)30-22/h4-6,8-11,14,17,22H,7,12-13,15-16H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyGHYLIXUYOIGJSH-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.50
Rot. Bonds9

About N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide

N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide (PubChem CID 20881738) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-[benzyl(propan-2-yl)amino]propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
PubChem CID20881738
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC NameN-[3-[benzyl(propan-2-yl)amino]propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
SMILESCc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN(Cc1ccccc1)C(C)C)O2
InChIInChI=1S/C24H31N3O3/c1-17(2)27(16-19-8-5-4-6-9-19)13-7-12-25-23(28)15-22-24(29)26-20-14-18(3)10-11-21(20)30-22/h4-6,8-11,14,17,22H,7,12-13,15-16H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyGHYLIXUYOIGJSH-UHFFFAOYSA-N
XLogP3.50
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2S)-6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 92667632
N-[2-(3-methoxyphenyl)ethyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 75769078
2-[(2R)-6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl]-N-(4-methylphenyl)acetamide
CID 51409612
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CID 9226903
2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)-N-(1-propan-2-ylpyrazol-4-yl)acetamide
CID 75769095
N-(3-fluorophenyl)-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 75768967
2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 75769965
N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 20881656
2-[benzyl(propan-2-yl)amino]-N-[3-(dimethylamino)propyl]acetamide
CID 108995244
2-(1,2-benzoxazol-3-yl)-N-[3-[benzyl(propan-2-yl)amino]propyl]acetamide
CID 22519768
N-[[4-(diethylaminomethyl)phenyl]methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 8948495
2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(1S)-1-phenylethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide?
The IUPAC name of N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide (CID 20881738) is N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide.
What is the SMILES notation for N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide?
The canonical SMILES for N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide is Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN(Cc1ccccc1)C(C)C)O2.
What is the InChIKey of N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide?
The InChIKey is GHYLIXUYOIGJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-17(2)27(16-19-8-5-4-6-9-19)13-7-12-25-23(28)15-22-24(29)26-20-14-18(3)10-11-21(20)30-22/h4-6,8-11,14,17,22H,7,12-13,15-16H2,1-3H3,(H,25,28)(H,26,29).
What are the key properties of N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide?
N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide has a molecular weight of 409.53 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide is sourced from PubChem (CID 20881738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).