N,N-diethyl-4-[6-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide

C28H36N2O5 — CID 42846925

IUPACN,N-diethyl-4-[6-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide
SMILESCCN(CC)C(=O)CCCN1C(=O)COc2ccc(C(=O)COc3ccc(C(C)C)c(C)c3)cc21
InChIInChI=1S/C28H36N2O5/c1-6-29(7-2)27(32)9-8-14-30-24-16-21(10-13-26(24)35-18-28(30)33)25(31)17-34-22-11-12-23(19(3)4)20(5)15-22/h10-13,15-16,19H,6-9,14,17-18H2,1-5H3
InChIKeyDNCPGIZHGHORLH-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.75
Rot. Bonds11

About N,N-diethyl-4-[6-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide

N,N-diethyl-4-[6-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide (PubChem CID 42846925) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is N,N-diethyl-4-[6-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide.

Molecular Properties

Compound NameN,N-diethyl-4-[6-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide
PubChem CID42846925
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC NameN,N-diethyl-4-[6-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide
SMILESCCN(CC)C(=O)CCCN1C(=O)COc2ccc(C(=O)COc3ccc(C(C)C)c(C)c3)cc21
InChIInChI=1S/C28H36N2O5/c1-6-29(7-2)27(32)9-8-14-30-24-16-21(10-13-26(24)35-18-28(30)33)25(31)17-34-22-11-12-23(19(3)4)20(5)15-22/h10-13,15-16,19H,6-9,14,17-18H2,1-5H3
InChIKeyDNCPGIZHGHORLH-UHFFFAOYSA-N
XLogP4.75
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-N-methyl-4-[3-oxo-6-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-benzoxazin-4-yl]butanamide
CID 46155229
4-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide
CID 42846775
4-[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide
CID 42846807
4-[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide
CID 42846769
N-butyl-4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide
CID 42846860
4-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide
CID 42846779
6-[2-(3-methylphenoxy)acetyl]-4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1,4-benzoxazin-3-one
CID 42846812
6-[2-(3-methoxyphenoxy)acetyl]-4-(4-morpholin-4-yl-4-oxobutyl)-1,4-benzoxazin-3-one
CID 46035150
2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N,N-diethylacetamide
CID 42846649
N-(3-methoxypropyl)-4-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]butanamide
CID 46035285
N-(2-methoxyethyl)-4-[3-oxo-6-[2-(2,4,6-trimethylphenoxy)acetyl]-1,4-benzoxazin-4-yl]butanamide
CID 46035435
4-[6-[2-(4-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 93319592

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[6-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide?
The IUPAC name of N,N-diethyl-4-[6-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide (CID 42846925) is N,N-diethyl-4-[6-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide.
What is the SMILES notation for N,N-diethyl-4-[6-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide?
The canonical SMILES for N,N-diethyl-4-[6-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide is CCN(CC)C(=O)CCCN1C(=O)COc2ccc(C(=O)COc3ccc(C(C)C)c(C)c3)cc21.
What is the InChIKey of N,N-diethyl-4-[6-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide?
The InChIKey is DNCPGIZHGHORLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-6-29(7-2)27(32)9-8-14-30-24-16-21(10-13-26(24)35-18-28(30)33)25(31)17-34-22-11-12-23(19(3)4)20(5)15-22/h10-13,15-16,19H,6-9,14,17-18H2,1-5H3.
What are the key properties of N,N-diethyl-4-[6-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide?
N,N-diethyl-4-[6-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide has a molecular weight of 480.61 g/mol, XLogP of 4.75, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[6-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide is sourced from PubChem (CID 42846925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).