N-[4,4-dimethyl-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]pentyl]-N-hydroxyformamide

C17H24N6O3 — CID 87263862

IUPACN-[4,4-dimethyl-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]pentyl]-N-hydroxyformamide
SMILESCc1ccc2nc(NNC(=O)C(CN(O)C=O)CC(C)(C)C)nnc2c1
InChIInChI=1S/C17H24N6O3/c1-11-5-6-13-14(7-11)19-21-16(18-13)22-20-15(25)12(8-17(2,3)4)9-23(26)10-24/h5-7,10,12,26H,8-9H2,1-4H3,(H,20,25)(H,18,21,22)
InChIKeyJPJBPOWHKSNJAL-UHFFFAOYSA-N
MW360.42 g/mol
LogP1.68
Rot. Bonds7

About N-[4,4-dimethyl-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]pentyl]-N-hydroxyformamide

N-[4,4-dimethyl-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]pentyl]-N-hydroxyformamide (PubChem CID 87263862) has the molecular formula C17H24N6O3 and a molecular weight of 360.42 g/mol. Its IUPAC name is N-[4,4-dimethyl-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]pentyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[4,4-dimethyl-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]pentyl]-N-hydroxyformamide
PubChem CID87263862
Molecular FormulaC17H24N6O3
Molecular Weight360.42 g/mol
Exact Mass360.19
IUPAC NameN-[4,4-dimethyl-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]pentyl]-N-hydroxyformamide
SMILESCc1ccc2nc(NNC(=O)C(CN(O)C=O)CC(C)(C)C)nnc2c1
InChIInChI=1S/C17H24N6O3/c1-11-5-6-13-14(7-11)19-21-16(18-13)22-20-15(25)12(8-17(2,3)4)9-23(26)10-24/h5-7,10,12,26H,8-9H2,1-4H3,(H,20,25)(H,18,21,22)
InChIKeyJPJBPOWHKSNJAL-UHFFFAOYSA-N
XLogP1.68
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[4,4-dimethyl-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]pentyl]-N-hydroxyformamide?
The IUPAC name of N-[4,4-dimethyl-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]pentyl]-N-hydroxyformamide (CID 87263862) is N-[4,4-dimethyl-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]pentyl]-N-hydroxyformamide.
What is the SMILES notation for N-[4,4-dimethyl-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]pentyl]-N-hydroxyformamide?
The canonical SMILES for N-[4,4-dimethyl-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]pentyl]-N-hydroxyformamide is Cc1ccc2nc(NNC(=O)C(CN(O)C=O)CC(C)(C)C)nnc2c1.
What is the InChIKey of N-[4,4-dimethyl-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]pentyl]-N-hydroxyformamide?
The InChIKey is JPJBPOWHKSNJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O3/c1-11-5-6-13-14(7-11)19-21-16(18-13)22-20-15(25)12(8-17(2,3)4)9-23(26)10-24/h5-7,10,12,26H,8-9H2,1-4H3,(H,20,25)(H,18,21,22).
What are the key properties of N-[4,4-dimethyl-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]pentyl]-N-hydroxyformamide?
N-[4,4-dimethyl-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]pentyl]-N-hydroxyformamide has a molecular weight of 360.42 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,4-dimethyl-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]pentyl]-N-hydroxyformamide is sourced from PubChem (CID 87263862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).