N-[(2S)-6-methylheptan-2-yl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide

C18H26N2O3 — CID 26362101

IUPACN-[(2S)-6-methylheptan-2-yl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCC(C)CCC[C@H](C)NC(=O)CN1C(=O)COc2ccccc21
InChIInChI=1S/C18H26N2O3/c1-13(2)7-6-8-14(3)19-17(21)11-20-15-9-4-5-10-16(15)23-12-18(20)22/h4-5,9-10,13-14H,6-8,11-12H2,1-3H3,(H,19,21)/t14-/m0/s1
InChIKeyVDEGSCZVLNNDRQ-AWEZNQCLSA-N
MW318.42 g/mol
LogP2.74
Rot. Bonds7

About N-[(2S)-6-methylheptan-2-yl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[(2S)-6-methylheptan-2-yl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 26362101) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is N-[(2S)-6-methylheptan-2-yl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[(2S)-6-methylheptan-2-yl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID26362101
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC NameN-[(2S)-6-methylheptan-2-yl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCC(C)CCC[C@H](C)NC(=O)CN1C(=O)COc2ccccc21
InChIInChI=1S/C18H26N2O3/c1-13(2)7-6-8-14(3)19-17(21)11-20-15-9-4-5-10-16(15)23-12-18(20)22/h4-5,9-10,13-14H,6-8,11-12H2,1-3H3,(H,19,21)/t14-/m0/s1
InChIKeyVDEGSCZVLNNDRQ-AWEZNQCLSA-N
XLogP2.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-oxo-1,4-benzoxazin-4-yl)-N-(1-phenylethyl)acetamide
CID 3239944
3-methyl-2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid
CID 119136995
2-(3-oxo-1,4-benzoxazin-4-yl)-N-[1-(4-phenylphenyl)ethyl]acetamide
CID 42906379
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18143465
N-(3-methylbutyl)-4-(3-oxo-1,4-benzoxazin-4-yl)butanamide
CID 42787992
4-(3-oxo-1,4-benzoxazin-4-yl)-N-(4-phenylbutan-2-yl)butanamide
CID 4653840
N-(3-methylbutan-2-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46651113
4-(3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylbutanamide
CID 42787969
N-[(2S)-1-aminopropan-2-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride
CID 120504850
2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-propan-2-ylacetamide
CID 18107960
N-[(2R)-butan-2-yl]-2-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 7495255
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-hydroxypropan-2-yl)acetamide
CID 78872400

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-methylheptan-2-yl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[(2S)-6-methylheptan-2-yl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 26362101) is N-[(2S)-6-methylheptan-2-yl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[(2S)-6-methylheptan-2-yl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[(2S)-6-methylheptan-2-yl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide is CC(C)CCC[C@H](C)NC(=O)CN1C(=O)COc2ccccc21.
What is the InChIKey of N-[(2S)-6-methylheptan-2-yl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is VDEGSCZVLNNDRQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-13(2)7-6-8-14(3)19-17(21)11-20-15-9-4-5-10-16(15)23-12-18(20)22/h4-5,9-10,13-14H,6-8,11-12H2,1-3H3,(H,19,21)/t14-/m0/s1.
What are the key properties of N-[(2S)-6-methylheptan-2-yl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[(2S)-6-methylheptan-2-yl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 318.42 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-methylheptan-2-yl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 26362101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).