(3R)-N-hydroxy-3-[[(5-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]octanamide

C17H24N6O3 — CID 87755959

IUPAC(3R)-N-hydroxy-3-[[(5-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]octanamide
SMILESCCCCC[C@H](CC(=O)NO)C(=O)NNc1nnc2cccc(C)c2n1
InChIInChI=1S/C17H24N6O3/c1-3-4-5-8-12(10-14(24)23-26)16(25)20-22-17-18-15-11(2)7-6-9-13(15)19-21-17/h6-7,9,12,26H,3-5,8,10H2,1-2H3,(H,20,25)(H,23,24)(H,18,21,22)/t12-/m1/s1
InChIKeyNEKVLCURNACGKM-GFCCVEGCSA-N
MW360.42 g/mol
LogP1.87
Rot. Bonds9

About (3R)-N-hydroxy-3-[[(5-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]octanamide

(3R)-N-hydroxy-3-[[(5-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]octanamide (PubChem CID 87755959) has the molecular formula C17H24N6O3 and a molecular weight of 360.42 g/mol. Its IUPAC name is (3R)-N-hydroxy-3-[[(5-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]octanamide.

Molecular Properties

Compound Name(3R)-N-hydroxy-3-[[(5-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]octanamide
PubChem CID87755959
Molecular FormulaC17H24N6O3
Molecular Weight360.42 g/mol
Exact Mass360.19
IUPAC Name(3R)-N-hydroxy-3-[[(5-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]octanamide
SMILESCCCCC[C@H](CC(=O)NO)C(=O)NNc1nnc2cccc(C)c2n1
InChIInChI=1S/C17H24N6O3/c1-3-4-5-8-12(10-14(24)23-26)16(25)20-22-17-18-15-11(2)7-6-9-13(15)19-21-17/h6-7,9,12,26H,3-5,8,10H2,1-2H3,(H,20,25)(H,23,24)(H,18,21,22)/t12-/m1/s1
InChIKeyNEKVLCURNACGKM-GFCCVEGCSA-N
XLogP1.87
TPSA129.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-N-[(2S)-7,7,7-trifluoro-2-[[(5-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]formamide
CID 87263947
N-hydroxy-N-[(2R)-2-[[(5-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]heptyl]formamide
CID 87264196
3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]-N-hydroxyheptanamide
CID 87853916
3-[5-[[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methylbenzoic acid
CID 141460825
(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-octylbutanediamide
CID 10474389
N-[(2S)-2-[[(6-fluoro-2-pyridinyl)amino]carbamoyl]heptyl]-N-hydroxyformamide
CID 87264014
N-hydroxy-N-[(2R)-2-[[(4-pyridin-4-ylpyrimidin-2-yl)amino]carbamoyl]heptyl]formamide
CID 87264087
2-hexyl-N-hydroxyoctanamide
CID 139661264
2-dodecyl-N-[(2S)-1-(N-ethylanilino)-3-methyl-1-sulfanylidenepentan-2-yl]-N'-hydroxybutanediamide
CID 173285518
5-[5-[[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methylbenzoic acid
CID 141460719
N-[2-[[[2-(dimethylamino)quinazolin-4-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
CID 87263921
(2R)-N'-hydroxy-N-[[[5-(3-nitrophenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide
CID 141460901

Frequently Asked Questions

What is the IUPAC name of (3R)-N-hydroxy-3-[[(5-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]octanamide?
The IUPAC name of (3R)-N-hydroxy-3-[[(5-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]octanamide (CID 87755959) is (3R)-N-hydroxy-3-[[(5-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]octanamide.
What is the SMILES notation for (3R)-N-hydroxy-3-[[(5-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]octanamide?
The canonical SMILES for (3R)-N-hydroxy-3-[[(5-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]octanamide is CCCCC[C@H](CC(=O)NO)C(=O)NNc1nnc2cccc(C)c2n1.
What is the InChIKey of (3R)-N-hydroxy-3-[[(5-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]octanamide?
The InChIKey is NEKVLCURNACGKM-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H24N6O3/c1-3-4-5-8-12(10-14(24)23-26)16(25)20-22-17-18-15-11(2)7-6-9-13(15)19-21-17/h6-7,9,12,26H,3-5,8,10H2,1-2H3,(H,20,25)(H,23,24)(H,18,21,22)/t12-/m1/s1.
What are the key properties of (3R)-N-hydroxy-3-[[(5-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]octanamide?
(3R)-N-hydroxy-3-[[(5-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]octanamide has a molecular weight of 360.42 g/mol, XLogP of 1.87, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-hydroxy-3-[[(5-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]octanamide is sourced from PubChem (CID 87755959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).