N-[2-(4-tert-butylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

C24H30N2O3 — CID 46442103

IUPACN-[2-(4-tert-butylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCC1Oc2ccccc2N(CCC(=O)NCCc2ccc(C(C)(C)C)cc2)C1=O
InChIInChI=1S/C24H30N2O3/c1-17-23(28)26(20-7-5-6-8-21(20)29-17)16-14-22(27)25-15-13-18-9-11-19(12-10-18)24(2,3)4/h5-12,17H,13-16H2,1-4H3,(H,25,27)
InChIKeyXVHDGHSSGMOEMR-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.85
Rot. Bonds6

About N-[2-(4-tert-butylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

N-[2-(4-tert-butylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 46442103) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID46442103
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC NameN-[2-(4-tert-butylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCC1Oc2ccccc2N(CCC(=O)NCCc2ccc(C(C)(C)C)cc2)C1=O
InChIInChI=1S/C24H30N2O3/c1-17-23(28)26(20-7-5-6-8-21(20)29-17)16-14-22(27)25-15-13-18-9-11-19(12-10-18)24(2,3)4/h5-12,17H,13-16H2,1-4H3,(H,25,27)
InChIKeyXVHDGHSSGMOEMR-UHFFFAOYSA-N
XLogP3.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 56686997
N-[2-(2-methoxyphenyl)ethyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 40811789
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide
CID 49356398
N-[(4-chlorophenyl)methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 27660476
N-(2-hydroxypropyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 78828367
N-(1-amino-2-methylpropan-2-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 119523843
N-[2-(methylamino)propyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 120830439
N-[4-(4-bromophenyl)butan-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 60566345
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17432260
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide
CID 119536558
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 17477968
N-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 96525630

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[2-(4-tert-butylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 46442103) is N-[2-(4-tert-butylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[2-(4-tert-butylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[2-(4-tert-butylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is CC1Oc2ccccc2N(CCC(=O)NCCc2ccc(C(C)(C)C)cc2)C1=O.
What is the InChIKey of N-[2-(4-tert-butylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is XVHDGHSSGMOEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-17-23(28)26(20-7-5-6-8-21(20)29-17)16-14-22(27)25-15-13-18-9-11-19(12-10-18)24(2,3)4/h5-12,17H,13-16H2,1-4H3,(H,25,27).
What are the key properties of N-[2-(4-tert-butylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[2-(4-tert-butylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 394.52 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 46442103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).