4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxobutanamide

C23H36N4O3 — CID 22512873

IUPAC4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxobutanamide
SMILESCCN1CCN(CCCNC(=O)CCC(=O)N2CC(C)Oc3ccc(C)cc32)CC1
InChIInChI=1S/C23H36N4O3/c1-4-25-12-14-26(15-13-25)11-5-10-24-22(28)8-9-23(29)27-17-19(3)30-21-7-6-18(2)16-20(21)27/h6-7,16,19H,4-5,8-15,17H2,1-3H3,(H,24,28)
InChIKeyYWWPYKCJOQGVEY-UHFFFAOYSA-N
MW416.57 g/mol
LogP2.03
Rot. Bonds8

About 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxobutanamide

4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxobutanamide (PubChem CID 22512873) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxobutanamide
PubChem CID22512873
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Name4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxobutanamide
SMILESCCN1CCN(CCCNC(=O)CCC(=O)N2CC(C)Oc3ccc(C)cc32)CC1
InChIInChI=1S/C23H36N4O3/c1-4-25-12-14-26(15-13-25)11-5-10-24-22(28)8-9-23(29)27-17-19(3)30-21-7-6-18(2)16-20(21)27/h6-7,16,19H,4-5,8-15,17H2,1-3H3,(H,24,28)
InChIKeyYWWPYKCJOQGVEY-UHFFFAOYSA-N
XLogP2.03
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxobutanamide?
The IUPAC name of 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxobutanamide (CID 22512873) is 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxobutanamide.
What is the SMILES notation for 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxobutanamide?
The canonical SMILES for 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxobutanamide is CCN1CCN(CCCNC(=O)CCC(=O)N2CC(C)Oc3ccc(C)cc32)CC1.
What is the InChIKey of 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxobutanamide?
The InChIKey is YWWPYKCJOQGVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3/c1-4-25-12-14-26(15-13-25)11-5-10-24-22(28)8-9-23(29)27-17-19(3)30-21-7-6-18(2)16-20(21)27/h6-7,16,19H,4-5,8-15,17H2,1-3H3,(H,24,28).
What are the key properties of 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxobutanamide?
4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxobutanamide has a molecular weight of 416.57 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxobutanamide is sourced from PubChem (CID 22512873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).