4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(3-pyrrolidin-1-ylpropyl)butanamide

C19H26ClN3O3 — CID 22512754

IUPAC4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(3-pyrrolidin-1-ylpropyl)butanamide
SMILESO=C(CCC(=O)N1CCOc2ccc(Cl)cc21)NCCCN1CCCC1
InChIInChI=1S/C19H26ClN3O3/c20-15-4-5-17-16(14-15)23(12-13-26-17)19(25)7-6-18(24)21-8-3-11-22-9-1-2-10-22/h4-5,14H,1-3,6-13H2,(H,21,24)
InChIKeyHXDSGQFKCCPMEB-UHFFFAOYSA-N
MW379.89 g/mol
LogP2.45
Rot. Bonds7

About 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(3-pyrrolidin-1-ylpropyl)butanamide

4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(3-pyrrolidin-1-ylpropyl)butanamide (PubChem CID 22512754) has the molecular formula C19H26ClN3O3 and a molecular weight of 379.89 g/mol. Its IUPAC name is 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(3-pyrrolidin-1-ylpropyl)butanamide.

Molecular Properties

Compound Name4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(3-pyrrolidin-1-ylpropyl)butanamide
PubChem CID22512754
Molecular FormulaC19H26ClN3O3
Molecular Weight379.89 g/mol
Exact Mass379.17
IUPAC Name4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(3-pyrrolidin-1-ylpropyl)butanamide
SMILESO=C(CCC(=O)N1CCOc2ccc(Cl)cc21)NCCCN1CCCC1
InChIInChI=1S/C19H26ClN3O3/c20-15-4-5-17-16(14-15)23(12-13-26-17)19(25)7-6-18(24)21-8-3-11-22-9-1-2-10-22/h4-5,14H,1-3,6-13H2,(H,21,24)
InChIKeyHXDSGQFKCCPMEB-UHFFFAOYSA-N
XLogP2.45
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 52.45
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

N-[3-(4-benzylpiperazin-1-yl)propyl]-4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22512761
4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylethyl)butanamide
CID 22512732
N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22512957
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22512942
N-[1-(1-adamantyl)ethyl]-4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 46271339
5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide
CID 20947684
1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-phenoxypropan-1-one
CID 110639448
1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenoxyethanone
CID 110639446
4-chloro-N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]benzamide
CID 32611678
2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-imidazol-1-ylpropyl)acetamide
CID 71984676
3-(4-chlorophenyl)-N-(4-piperidin-1-ylbutyl)propanamide
CID 110443247
1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-fluorophenyl)ethanone
CID 110639441

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(3-pyrrolidin-1-ylpropyl)butanamide?
The IUPAC name of 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(3-pyrrolidin-1-ylpropyl)butanamide (CID 22512754) is 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(3-pyrrolidin-1-ylpropyl)butanamide.
What is the SMILES notation for 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(3-pyrrolidin-1-ylpropyl)butanamide?
The canonical SMILES for 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(3-pyrrolidin-1-ylpropyl)butanamide is O=C(CCC(=O)N1CCOc2ccc(Cl)cc21)NCCCN1CCCC1.
What is the InChIKey of 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(3-pyrrolidin-1-ylpropyl)butanamide?
The InChIKey is HXDSGQFKCCPMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O3/c20-15-4-5-17-16(14-15)23(12-13-26-17)19(25)7-6-18(24)21-8-3-11-22-9-1-2-10-22/h4-5,14H,1-3,6-13H2,(H,21,24).
What are the key properties of 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(3-pyrrolidin-1-ylpropyl)butanamide?
4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(3-pyrrolidin-1-ylpropyl)butanamide has a molecular weight of 379.89 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(3-pyrrolidin-1-ylpropyl)butanamide is sourced from PubChem (CID 22512754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).