3-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]propanamide

C21H31N3O3 — CID 7415487

IUPAC3-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]propanamide
SMILESCc1ccc2c(c1)OCC(=O)N2CCC(=O)NCCCN1CCCC[C@H]1C
InChIInChI=1S/C21H31N3O3/c1-16-7-8-18-19(14-16)27-15-21(26)24(18)13-9-20(25)22-10-5-12-23-11-4-3-6-17(23)2/h7-8,14,17H,3-6,9-13,15H2,1-2H3,(H,22,25)/t17-/m1/s1
InChIKeyVOUZKAHHDHUFTE-QGZVFWFLSA-N
MW373.50 g/mol
LogP2.49
Rot. Bonds7

About 3-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]propanamide

3-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]propanamide (PubChem CID 7415487) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 3-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]propanamide.

Molecular Properties

Compound Name3-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]propanamide
PubChem CID7415487
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name3-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]propanamide
SMILESCc1ccc2c(c1)OCC(=O)N2CCC(=O)NCCCN1CCCC[C@H]1C
InChIInChI=1S/C21H31N3O3/c1-16-7-8-18-19(14-16)27-15-21(26)24(18)13-9-20(25)22-10-5-12-23-11-4-3-6-17(23)2/h7-8,14,17H,3-6,9-13,15H2,1-2H3,(H,22,25)/t17-/m1/s1
InChIKeyVOUZKAHHDHUFTE-QGZVFWFLSA-N
XLogP2.49
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.49
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

3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 4676190
3-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-propylpropanamide
CID 42786112
3-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyridin-2-ylethyl)propanamide
CID 42786104
4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 4104320
N-(2-aminoethyl)-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 39163215
N-(3-cyclopentylpropyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 38857092
N-[2-(dimethylamino)ethyl]-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46246200
N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide
CID 7430538
4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 3252883
1-(3-methylphenyl)-3-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 51244180
N-[2-(dimethylamino)ethyl]-2-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 143767409
2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
CID 3240164

Frequently Asked Questions

What is the IUPAC name of 3-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]propanamide?
The IUPAC name of 3-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]propanamide (CID 7415487) is 3-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]propanamide.
What is the SMILES notation for 3-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]propanamide?
The canonical SMILES for 3-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]propanamide is Cc1ccc2c(c1)OCC(=O)N2CCC(=O)NCCCN1CCCC[C@H]1C.
What is the InChIKey of 3-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]propanamide?
The InChIKey is VOUZKAHHDHUFTE-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-16-7-8-18-19(14-16)27-15-21(26)24(18)13-9-20(25)22-10-5-12-23-11-4-3-6-17(23)2/h7-8,14,17H,3-6,9-13,15H2,1-2H3,(H,22,25)/t17-/m1/s1.
What are the key properties of 3-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]propanamide?
3-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]propanamide has a molecular weight of 373.50 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]propanamide is sourced from PubChem (CID 7415487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).