2-[[4-[2,1,3-benzoxadiazole-5-carbonyl(methyl)amino]cyclohexyl]amino]acetic acid

C16H20N4O4 — CID 91125463

IUPAC2-[[4-[2,1,3-benzoxadiazole-5-carbonyl(methyl)amino]cyclohexyl]amino]acetic acid
SMILESCN(C(=O)c1ccc2nonc2c1)C1CCC(NCC(=O)O)CC1
InChIInChI=1S/C16H20N4O4/c1-20(12-5-3-11(4-6-12)17-9-15(21)22)16(23)10-2-7-13-14(8-10)19-24-18-13/h2,7-8,11-12,17H,3-6,9H2,1H3,(H,21,22)
InChIKeySHHHFAOTFYADAG-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.28
Rot. Bonds5

About 2-[[4-[2,1,3-benzoxadiazole-5-carbonyl(methyl)amino]cyclohexyl]amino]acetic acid

2-[[4-[2,1,3-benzoxadiazole-5-carbonyl(methyl)amino]cyclohexyl]amino]acetic acid (PubChem CID 91125463) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-[[4-[2,1,3-benzoxadiazole-5-carbonyl(methyl)amino]cyclohexyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[2,1,3-benzoxadiazole-5-carbonyl(methyl)amino]cyclohexyl]amino]acetic acid
PubChem CID91125463
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name2-[[4-[2,1,3-benzoxadiazole-5-carbonyl(methyl)amino]cyclohexyl]amino]acetic acid
SMILESCN(C(=O)c1ccc2nonc2c1)C1CCC(NCC(=O)O)CC1
InChIInChI=1S/C16H20N4O4/c1-20(12-5-3-11(4-6-12)17-9-15(21)22)16(23)10-2-7-13-14(8-10)19-24-18-13/h2,7-8,11-12,17H,3-6,9H2,1H3,(H,21,22)
InChIKeySHHHFAOTFYADAG-UHFFFAOYSA-N
XLogP1.28
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[2,1,3-benzoxadiazole-5-carbonyl(methyl)amino]cyclohexyl]amino]acetic acid with MolForge

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Related Compounds

N-cyclohexyl-N-methyl-2,1,3-benzoxadiazole-5-carboxamide
CID 25103066
N-(4-hydroxy-4-methylcyclohexyl)-N-methyl-2,1,3-benzoxadiazole-5-carboxamide
CID 25103069
N-(3-hydroxycyclohexyl)-N-methyl-2,1,3-benzoxadiazole-5-carboxamide
CID 67387541
N-(2-hydroxyoxan-4-yl)-N-methyl-2,1,3-benzoxadiazole-5-carboxamide
CID 25102949
N-[4-(ethylamino)cyclohexyl]-3,4-difluoro-N-methylbenzamide
CID 79116508
N-ethyl-N-(oxan-4-yl)-2,1,3-benzoxadiazole-5-carboxamide
CID 25104170
N-(4-azidocyclohexyl)-N-methyl-2,1,3-benzoxadiazole-5-carboxamide;N-methyl-N-[4-(tetrazol-2-yl)cyclohexyl]-2,1,3-benzoxadiazole-5-carboxamide
CID 160510726
N-cyclohexyl-N-methyl-2,1,3-benzoxadiazole-5-carboxamide;4-[(Z)-4-(dimethylamino)-3-(ethyldisulfanyl)pent-3-enoxy]-4-oxobutanoic acid;ethane;molecular hydrogen;hydrate
CID 145382776
N-[4-(ethylamino)cyclohexyl]-N,3,5-trimethylbenzamide
CID 79119344
N-methyl-N-[4-(propylamino)cyclohexyl]pyridine-4-carboxamide
CID 79122871
N-methyl-N-(1-methylpiperidin-4-yl)-2H-benzotriazole-5-carboxamide
CID 110468852
3-chloro-N-methyl-N-[4-(methylamino)cyclohexyl]benzamide
CID 79110686

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2,1,3-benzoxadiazole-5-carbonyl(methyl)amino]cyclohexyl]amino]acetic acid?
The IUPAC name of 2-[[4-[2,1,3-benzoxadiazole-5-carbonyl(methyl)amino]cyclohexyl]amino]acetic acid (CID 91125463) is 2-[[4-[2,1,3-benzoxadiazole-5-carbonyl(methyl)amino]cyclohexyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[2,1,3-benzoxadiazole-5-carbonyl(methyl)amino]cyclohexyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[2,1,3-benzoxadiazole-5-carbonyl(methyl)amino]cyclohexyl]amino]acetic acid is CN(C(=O)c1ccc2nonc2c1)C1CCC(NCC(=O)O)CC1.
What is the InChIKey of 2-[[4-[2,1,3-benzoxadiazole-5-carbonyl(methyl)amino]cyclohexyl]amino]acetic acid?
The InChIKey is SHHHFAOTFYADAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-20(12-5-3-11(4-6-12)17-9-15(21)22)16(23)10-2-7-13-14(8-10)19-24-18-13/h2,7-8,11-12,17H,3-6,9H2,1H3,(H,21,22).
What are the key properties of 2-[[4-[2,1,3-benzoxadiazole-5-carbonyl(methyl)amino]cyclohexyl]amino]acetic acid?
2-[[4-[2,1,3-benzoxadiazole-5-carbonyl(methyl)amino]cyclohexyl]amino]acetic acid has a molecular weight of 332.36 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2,1,3-benzoxadiazole-5-carbonyl(methyl)amino]cyclohexyl]amino]acetic acid is sourced from PubChem (CID 91125463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).