N-cyclododecyl-3-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

C25H38N2O3 — CID 110830582

IUPACN-cyclododecyl-3-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCCC1Oc2ccccc2N(CCC(=O)NC2CCCCCCCCCCC2)C1=O
InChIInChI=1S/C25H38N2O3/c1-2-22-25(29)27(21-16-12-13-17-23(21)30-22)19-18-24(28)26-20-14-10-8-6-4-3-5-7-9-11-15-20/h12-13,16-17,20,22H,2-11,14-15,18-19H2,1H3,(H,26,28)
InChIKeyFESFBABHMPOHRA-UHFFFAOYSA-N
MW414.59 g/mol
LogP5.37
Rot. Bonds5

About N-cyclododecyl-3-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

N-cyclododecyl-3-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 110830582) has the molecular formula C25H38N2O3 and a molecular weight of 414.59 g/mol. Its IUPAC name is N-cyclododecyl-3-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-cyclododecyl-3-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID110830582
Molecular FormulaC25H38N2O3
Molecular Weight414.59 g/mol
Exact Mass414.29
IUPAC NameN-cyclododecyl-3-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCCC1Oc2ccccc2N(CCC(=O)NC2CCCCCCCCCCC2)C1=O
InChIInChI=1S/C25H38N2O3/c1-2-22-25(29)27(21-16-12-13-17-23(21)30-22)19-18-24(28)26-20-14-10-8-6-4-3-5-7-9-11-15-20/h12-13,16-17,20,22H,2-11,14-15,18-19H2,1H3,(H,26,28)
InChIKeyFESFBABHMPOHRA-UHFFFAOYSA-N
XLogP5.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopropyl-2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3155025
N-cyclopropyl-2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 757970
3-[3-[(2R)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]propanoic acid
CID 92942633
3-[3-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]propanoic acid
CID 92942632
4-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]cyclohexane-1-carboxylic acid
CID 125149910
(2R)-2,4-diethyl-1,4-benzoxazin-3-one
CID 140970605
3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(3R)-6-oxopiperidin-3-yl]propanamide
CID 95596856
N-cyclooctyl-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 27667405
2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
CID 3240164
N-[4-(cyclopropylcarbamoylamino)phenyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46533170
2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7236802
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-oxopiperidin-3-yl)propanamide
CID 71935640

Frequently Asked Questions

What is the IUPAC name of N-cyclododecyl-3-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-cyclododecyl-3-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 110830582) is N-cyclododecyl-3-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-cyclododecyl-3-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-cyclododecyl-3-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is CCC1Oc2ccccc2N(CCC(=O)NC2CCCCCCCCCCC2)C1=O.
What is the InChIKey of N-cyclododecyl-3-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is FESFBABHMPOHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O3/c1-2-22-25(29)27(21-16-12-13-17-23(21)30-22)19-18-24(28)26-20-14-10-8-6-4-3-5-7-9-11-15-20/h12-13,16-17,20,22H,2-11,14-15,18-19H2,1H3,(H,26,28).
What are the key properties of N-cyclododecyl-3-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-cyclododecyl-3-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 414.59 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclododecyl-3-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 110830582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).