4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]-N-(3-methylphenyl)piperazine-1-carboxamide

C24H28N4O4 — CID 56565913

IUPAC4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(C(=O)CCC(=O)N3CCOc4ccccc43)CC2)c1
InChIInChI=1S/C24H28N4O4/c1-18-5-4-6-19(17-18)25-24(31)27-13-11-26(12-14-27)22(29)9-10-23(30)28-15-16-32-21-8-3-2-7-20(21)28/h2-8,17H,9-16H2,1H3,(H,25,31)
InChIKeyYOQYQKGTRXWQQG-UHFFFAOYSA-N
MW436.51 g/mol
LogP2.88
Rot. Bonds4

About 4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]-N-(3-methylphenyl)piperazine-1-carboxamide

4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]-N-(3-methylphenyl)piperazine-1-carboxamide (PubChem CID 56565913) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is 4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]-N-(3-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]-N-(3-methylphenyl)piperazine-1-carboxamide
PubChem CID56565913
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(C(=O)CCC(=O)N3CCOc4ccccc43)CC2)c1
InChIInChI=1S/C24H28N4O4/c1-18-5-4-6-19(17-18)25-24(31)27-13-11-26(12-14-27)22(29)9-10-23(30)28-15-16-32-21-8-3-2-7-20(21)28/h2-8,17H,9-16H2,1H3,(H,25,31)
InChIKeyYOQYQKGTRXWQQG-UHFFFAOYSA-N
XLogP2.88
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]-N-(3-methylphenyl)piperazine-1-carboxamide with MolForge

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Related Compounds

1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione
CID 56560282
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide
CID 56563123
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 56562177
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-(3-methoxybenzoyl)piperazin-1-yl]butane-1,4-dione
CID 56563412
N-(3-methylphenyl)-2-oxo-1,3-oxazolidine-3-carboxamide
CID 71675462
1-[2-[4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 56567090
5-bromo-1-(2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one
CID 59700557
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1,4-dione
CID 56560018
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide
CID 56782570
ethyl 2-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113111246
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione
CID 56567469
4-benzoyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 18101727

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]-N-(3-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]-N-(3-methylphenyl)piperazine-1-carboxamide (CID 56565913) is 4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]-N-(3-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]-N-(3-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]-N-(3-methylphenyl)piperazine-1-carboxamide is Cc1cccc(NC(=O)N2CCN(C(=O)CCC(=O)N3CCOc4ccccc43)CC2)c1.
What is the InChIKey of 4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]-N-(3-methylphenyl)piperazine-1-carboxamide?
The InChIKey is YOQYQKGTRXWQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-18-5-4-6-19(17-18)25-24(31)27-13-11-26(12-14-27)22(29)9-10-23(30)28-15-16-32-21-8-3-2-7-20(21)28/h2-8,17H,9-16H2,1H3,(H,25,31).
What are the key properties of 4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]-N-(3-methylphenyl)piperazine-1-carboxamide?
4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]-N-(3-methylphenyl)piperazine-1-carboxamide has a molecular weight of 436.51 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]-N-(3-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 56565913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).