N-hydroxy-N-[(2S)-2-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-5-methylhexyl]formamide

C17H24N6O4 — CID 87264211

IUPACN-hydroxy-N-[(2S)-2-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-5-methylhexyl]formamide
SMILESCOc1ccc2nc(NNC(=O)[C@@H](CCC(C)C)CN(O)C=O)nnc2c1
InChIInChI=1S/C17H24N6O4/c1-11(2)4-5-12(9-23(26)10-24)16(25)20-22-17-18-14-7-6-13(27-3)8-15(14)19-21-17/h6-8,10-12,26H,4-5,9H2,1-3H3,(H,20,25)(H,18,21,22)/t12-/m0/s1
InChIKeyWBFYKSGRYVTDKY-LBPRGKRZSA-N
MW376.42 g/mol
LogP1.38
Rot. Bonds10

About N-hydroxy-N-[(2S)-2-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-5-methylhexyl]formamide

N-hydroxy-N-[(2S)-2-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-5-methylhexyl]formamide (PubChem CID 87264211) has the molecular formula C17H24N6O4 and a molecular weight of 376.42 g/mol. Its IUPAC name is N-hydroxy-N-[(2S)-2-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-5-methylhexyl]formamide.

Molecular Properties

Compound NameN-hydroxy-N-[(2S)-2-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-5-methylhexyl]formamide
PubChem CID87264211
Molecular FormulaC17H24N6O4
Molecular Weight376.42 g/mol
Exact Mass376.19
IUPAC NameN-hydroxy-N-[(2S)-2-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-5-methylhexyl]formamide
SMILESCOc1ccc2nc(NNC(=O)[C@@H](CCC(C)C)CN(O)C=O)nnc2c1
InChIInChI=1S/C17H24N6O4/c1-11(2)4-5-12(9-23(26)10-24)16(25)20-22-17-18-14-7-6-13(27-3)8-15(14)19-21-17/h6-8,10-12,26H,4-5,9H2,1-3H3,(H,20,25)(H,18,21,22)/t12-/m0/s1
InChIKeyWBFYKSGRYVTDKY-LBPRGKRZSA-N
XLogP1.38
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-N-[(2S)-2-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-5-methylhexyl]formamide?
The IUPAC name of N-hydroxy-N-[(2S)-2-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-5-methylhexyl]formamide (CID 87264211) is N-hydroxy-N-[(2S)-2-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-5-methylhexyl]formamide.
What is the SMILES notation for N-hydroxy-N-[(2S)-2-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-5-methylhexyl]formamide?
The canonical SMILES for N-hydroxy-N-[(2S)-2-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-5-methylhexyl]formamide is COc1ccc2nc(NNC(=O)[C@@H](CCC(C)C)CN(O)C=O)nnc2c1.
What is the InChIKey of N-hydroxy-N-[(2S)-2-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-5-methylhexyl]formamide?
The InChIKey is WBFYKSGRYVTDKY-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24N6O4/c1-11(2)4-5-12(9-23(26)10-24)16(25)20-22-17-18-14-7-6-13(27-3)8-15(14)19-21-17/h6-8,10-12,26H,4-5,9H2,1-3H3,(H,20,25)(H,18,21,22)/t12-/m0/s1.
What are the key properties of N-hydroxy-N-[(2S)-2-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-5-methylhexyl]formamide?
N-hydroxy-N-[(2S)-2-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-5-methylhexyl]formamide has a molecular weight of 376.42 g/mol, XLogP of 1.38, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N-[(2S)-2-[[(7-methoxy-1,2,4-benzotriazin-3-yl)amino]carbamoyl]-5-methylhexyl]formamide is sourced from PubChem (CID 87264211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).