4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)butanamide

C19H27N3O3 — CID 4104320

IUPAC4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)butanamide
SMILESCc1ccc2c(c1)N(CCCC(=O)NCCN1CCCC1)C(=O)CO2
InChIInChI=1S/C19H27N3O3/c1-15-6-7-17-16(13-15)22(19(24)14-25-17)11-4-5-18(23)20-8-12-21-9-2-3-10-21/h6-7,13H,2-5,8-12,14H2,1H3,(H,20,23)
InChIKeyZXLDPHJQHVCASB-UHFFFAOYSA-N
MW345.44 g/mol
LogP1.71
Rot. Bonds7

About 4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)butanamide

4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)butanamide (PubChem CID 4104320) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)butanamide.

Molecular Properties

Compound Name4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)butanamide
PubChem CID4104320
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)butanamide
SMILESCc1ccc2c(c1)N(CCCC(=O)NCCN1CCCC1)C(=O)CO2
InChIInChI=1S/C19H27N3O3/c1-15-6-7-17-16(13-15)22(19(24)14-25-17)11-4-5-18(23)20-8-12-21-9-2-3-10-21/h6-7,13H,2-5,8-12,14H2,1H3,(H,20,23)
InChIKeyZXLDPHJQHVCASB-UHFFFAOYSA-N
XLogP1.71
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 3252883
N-(2-aminoethyl)-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 39163215
4-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 42846833
4-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 46035278
N-[2-(dimethylamino)ethyl]-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46246200
N-[2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide
CID 91907346
4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 20887616
N-(2-bromo-4,6-difluorophenyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide
CID 20887617
4-hexyl-6-methyl-1,4-benzoxazin-3-one
CID 143253505
N-(1-benzylpiperidin-4-yl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide
CID 42788025
4-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-6-methyl-1,4-benzoxazin-3-one
CID 20887570
4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methoxyethyl)butanamide
CID 42786133

Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)butanamide?
The IUPAC name of 4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)butanamide (CID 4104320) is 4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)butanamide.
What is the SMILES notation for 4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)butanamide?
The canonical SMILES for 4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)butanamide is Cc1ccc2c(c1)N(CCCC(=O)NCCN1CCCC1)C(=O)CO2.
What is the InChIKey of 4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)butanamide?
The InChIKey is ZXLDPHJQHVCASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-15-6-7-17-16(13-15)22(19(24)14-25-17)11-4-5-18(23)20-8-12-21-9-2-3-10-21/h6-7,13H,2-5,8-12,14H2,1H3,(H,20,23).
What are the key properties of 4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)butanamide?
4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)butanamide has a molecular weight of 345.44 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)butanamide is sourced from PubChem (CID 4104320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).