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

C22H24ClN3O5 — CID 56563066

IUPAC2-chloro-4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccc(NC(=O)CCC(=O)N2CCOc3ccccc32)cc1Cl
InChIInChI=1S/C22H24ClN3O5/c1-30-12-10-24-22(29)16-7-6-15(14-17(16)23)25-20(27)8-9-21(28)26-11-13-31-19-5-3-2-4-18(19)26/h2-7,14H,8-13H2,1H3,(H,24,29)(H,25,27)
InChIKeyGQCSMVFXJJJNSW-UHFFFAOYSA-N
MW445.90 g/mol
LogP2.86
Rot. Bonds8

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

2-chloro-4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-N-(2-methoxyethyl)benzamide (PubChem CID 56563066) has the molecular formula C22H24ClN3O5 and a molecular weight of 445.90 g/mol. Its IUPAC name is 2-chloro-4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name2-chloro-4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-N-(2-methoxyethyl)benzamide
PubChem CID56563066
Molecular FormulaC22H24ClN3O5
Molecular Weight445.90 g/mol
Exact Mass445.14
IUPAC Name2-chloro-4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccc(NC(=O)CCC(=O)N2CCOc3ccccc32)cc1Cl
InChIInChI=1S/C22H24ClN3O5/c1-30-12-10-24-22(29)16-7-6-15(14-17(16)23)25-20(27)8-9-21(28)26-11-13-31-19-5-3-2-4-18(19)26/h2-7,14H,8-13H2,1H3,(H,24,29)(H,25,27)
InChIKeyGQCSMVFXJJJNSW-UHFFFAOYSA-N
XLogP2.86
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-chloro-4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-N-(2-methoxyethyl)benzamide with MolForge

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Related Compounds

methyl 2-[[4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]benzoyl]amino]acetate
CID 56560097
N-[3-[3-chloro-4-(2-methoxyethylcarbamoyl)anilino]-3-oxopropyl]naphthalene-2-carboxamide
CID 55877259
N-(3-cyclopentyloxy-4-methoxyphenyl)-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56567411
N-(2-methoxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 53016747
2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide
CID 56563553
N-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56559614
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-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]butanamide
CID 56562616
3-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-4-methoxy-N,N-dimethylbenzamide
CID 56562974
4-[(3-amino-3-phenylpropanoyl)amino]-2-chloro-N-(2-methoxyethyl)benzamide;hydrochloride
CID 119950265
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide
CID 56782570
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]butanamide
CID 56564447

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 2-chloro-4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-N-(2-methoxyethyl)benzamide (CID 56563066) is 2-chloro-4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 2-chloro-4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 2-chloro-4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1ccc(NC(=O)CCC(=O)N2CCOc3ccccc32)cc1Cl.
What is the InChIKey of 2-chloro-4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-N-(2-methoxyethyl)benzamide?
The InChIKey is GQCSMVFXJJJNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O5/c1-30-12-10-24-22(29)16-7-6-15(14-17(16)23)25-20(27)8-9-21(28)26-11-13-31-19-5-3-2-4-18(19)26/h2-7,14H,8-13H2,1H3,(H,24,29)(H,25,27).
What are the key properties of 2-chloro-4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-N-(2-methoxyethyl)benzamide?
2-chloro-4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-N-(2-methoxyethyl)benzamide has a molecular weight of 445.90 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 56563066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).