4-chloro-N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]benzamide

C19H19ClN2O3 — CID 32611678

IUPAC4-chloro-N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]benzamide
SMILESO=C(NCCCC(=O)N1CCOc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O3/c20-15-9-7-14(8-10-15)19(24)21-11-3-6-18(23)22-12-13-25-17-5-2-1-4-16(17)22/h1-2,4-5,7-10H,3,6,11-13H2,(H,21,24)
InChIKeyQIPJLAKXUPJYGR-UHFFFAOYSA-N
MW358.83 g/mol
LogP3.28
Rot. Bonds5

About 4-chloro-N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]benzamide

4-chloro-N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]benzamide (PubChem CID 32611678) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is 4-chloro-N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]benzamide
PubChem CID32611678
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Name4-chloro-N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]benzamide
SMILESO=C(NCCCC(=O)N1CCOc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O3/c20-15-9-7-14(8-10-15)19(24)21-11-3-6-18(23)22-12-13-25-17-5-2-1-4-16(17)22/h1-2,4-5,7-10H,3,6,11-13H2,(H,21,24)
InChIKeyQIPJLAKXUPJYGR-UHFFFAOYSA-N
XLogP3.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 75424297
4-chloro-N-[4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-4-oxobutyl]benzamide
CID 25482268
methyl 2-[[4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]benzoyl]amino]acetate
CID 56560097
3-(3-chlorophenyl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 174350925
1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione
CID 56560282
4-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutyl]benzamide
CID 7994984
4-chloro-N-[4-oxo-4-(4-phenylpiperidin-1-yl)butyl]benzamide
CID 39582079
N-(2-acetamido-5-chlorophenyl)-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56562070
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide
CID 56782570
3-(2,3-dichlorophenyl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 60553288
N-[(1S)-1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]methanesulfonamide
CID 100783444
N,N-dibenzyl-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56582322

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]benzamide?
The IUPAC name of 4-chloro-N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]benzamide (CID 32611678) is 4-chloro-N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]benzamide is O=C(NCCCC(=O)N1CCOc2ccccc21)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]benzamide?
The InChIKey is QIPJLAKXUPJYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c20-15-9-7-14(8-10-15)19(24)21-11-3-6-18(23)22-12-13-25-17-5-2-1-4-16(17)22/h1-2,4-5,7-10H,3,6,11-13H2,(H,21,24).
What are the key properties of 4-chloro-N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]benzamide?
4-chloro-N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]benzamide has a molecular weight of 358.83 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]benzamide is sourced from PubChem (CID 32611678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).