2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid

C18H22N2O5 — CID 56730180

IUPAC2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC1(C)Oc2ccc(NC(=O)C3CCCCC3C(=O)O)cc2NC1=O
InChIInChI=1S/C18H22N2O5/c1-18(2)17(24)20-13-9-10(7-8-14(13)25-18)19-15(21)11-5-3-4-6-12(11)16(22)23/h7-9,11-12H,3-6H2,1-2H3,(H,19,21)(H,20,24)(H,22,23)
InChIKeyZBFHNECJQXAENI-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.63
Rot. Bonds3

About 2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid

2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 56730180) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID56730180
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC1(C)Oc2ccc(NC(=O)C3CCCCC3C(=O)O)cc2NC1=O
InChIInChI=1S/C18H22N2O5/c1-18(2)17(24)20-13-9-10(7-8-14(13)25-18)19-15(21)11-5-3-4-6-12(11)16(22)23/h7-9,11-12H,3-6H2,1-2H3,(H,19,21)(H,20,24)(H,22,23)
InChIKeyZBFHNECJQXAENI-UHFFFAOYSA-N
XLogP2.63
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 91962370
N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 171133351
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopentanecarboxamide
CID 9145093
trans-(1S,2S)-2-[(3-acetamidophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 792081
trans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 763889
cis-(1S,2R)-2-[[4-(dimethylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 41097683
N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-ethylfuran-2-carboxamide
CID 126421517
dimethyl (E)-2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enedioate
CID 168570589
2-[(3-chloro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2856466
N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(5-ethylfuran-2-yl)propanamide
CID 126421212
trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 41097609
cis-(1S,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 7312287

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 56730180) is 2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid is CC1(C)Oc2ccc(NC(=O)C3CCCCC3C(=O)O)cc2NC1=O.
What is the InChIKey of 2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZBFHNECJQXAENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-18(2)17(24)20-13-9-10(7-8-14(13)25-18)19-15(21)11-5-3-4-6-12(11)16(22)23/h7-9,11-12H,3-6H2,1-2H3,(H,19,21)(H,20,24)(H,22,23).
What are the key properties of 2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid?
2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 2.63, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 56730180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).