N-[5-(diethylamino)pentan-2-yl]-4-[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]butanamide

C26H43N3O3 — CID 3708750

IUPACN-[5-(diethylamino)pentan-2-yl]-4-[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]butanamide
SMILESCCN(CC)CCCC(C)NC(=O)CCCN1C(=O)COc2ccc(C(C)(C)CC)cc21
InChIInChI=1S/C26H43N3O3/c1-7-26(5,6)21-14-15-23-22(18-21)29(25(31)19-32-23)17-11-13-24(30)27-20(4)12-10-16-28(8-2)9-3/h14-15,18,20H,7-13,16-17,19H2,1-6H3,(H,27,30)
InChIKeyRPTCUJHUZDIGFR-UHFFFAOYSA-N
MW445.65 g/mol
LogP4.51
Rot. Bonds13

About N-[5-(diethylamino)pentan-2-yl]-4-[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]butanamide

N-[5-(diethylamino)pentan-2-yl]-4-[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]butanamide (PubChem CID 3708750) has the molecular formula C26H43N3O3 and a molecular weight of 445.65 g/mol. Its IUPAC name is N-[5-(diethylamino)pentan-2-yl]-4-[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]butanamide.

Molecular Properties

Compound NameN-[5-(diethylamino)pentan-2-yl]-4-[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]butanamide
PubChem CID3708750
Molecular FormulaC26H43N3O3
Molecular Weight445.65 g/mol
Exact Mass445.33
IUPAC NameN-[5-(diethylamino)pentan-2-yl]-4-[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]butanamide
SMILESCCN(CC)CCCC(C)NC(=O)CCCN1C(=O)COc2ccc(C(C)(C)CC)cc21
InChIInChI=1S/C26H43N3O3/c1-7-26(5,6)21-14-15-23-22(18-21)29(25(31)19-32-23)17-11-13-24(30)27-20(4)12-10-16-28(8-2)9-3/h14-15,18,20H,7-13,16-17,19H2,1-6H3,(H,27,30)
InChIKeyRPTCUJHUZDIGFR-UHFFFAOYSA-N
XLogP4.51
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.65
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(diethylamino)pentan-2-yl]-4-[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]butanamide?
The IUPAC name of N-[5-(diethylamino)pentan-2-yl]-4-[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]butanamide (CID 3708750) is N-[5-(diethylamino)pentan-2-yl]-4-[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]butanamide.
What is the SMILES notation for N-[5-(diethylamino)pentan-2-yl]-4-[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]butanamide?
The canonical SMILES for N-[5-(diethylamino)pentan-2-yl]-4-[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]butanamide is CCN(CC)CCCC(C)NC(=O)CCCN1C(=O)COc2ccc(C(C)(C)CC)cc21.
What is the InChIKey of N-[5-(diethylamino)pentan-2-yl]-4-[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]butanamide?
The InChIKey is RPTCUJHUZDIGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O3/c1-7-26(5,6)21-14-15-23-22(18-21)29(25(31)19-32-23)17-11-13-24(30)27-20(4)12-10-16-28(8-2)9-3/h14-15,18,20H,7-13,16-17,19H2,1-6H3,(H,27,30).
What are the key properties of N-[5-(diethylamino)pentan-2-yl]-4-[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]butanamide?
N-[5-(diethylamino)pentan-2-yl]-4-[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]butanamide has a molecular weight of 445.65 g/mol, XLogP of 4.51, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diethylamino)pentan-2-yl]-4-[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]butanamide is sourced from PubChem (CID 3708750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).