N-[5,5-dimethyl-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]hexyl]-N-hydroxyformamide

C18H26N6O3 — CID 87264580

IUPACN-[5,5-dimethyl-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]hexyl]-N-hydroxyformamide
SMILESCc1ccc2nc(NNC(=O)C(CCC(C)(C)C)CN(O)C=O)nnc2c1
InChIInChI=1S/C18H26N6O3/c1-12-5-6-14-15(9-12)20-22-17(19-14)23-21-16(26)13(10-24(27)11-25)7-8-18(2,3)4/h5-6,9,11,13,27H,7-8,10H2,1-4H3,(H,21,26)(H,19,22,23)
InChIKeyYUAFVMKXEZQJMW-UHFFFAOYSA-N
MW374.45 g/mol
LogP2.07
Rot. Bonds8

About N-[5,5-dimethyl-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]hexyl]-N-hydroxyformamide

N-[5,5-dimethyl-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]hexyl]-N-hydroxyformamide (PubChem CID 87264580) has the molecular formula C18H26N6O3 and a molecular weight of 374.45 g/mol. Its IUPAC name is N-[5,5-dimethyl-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]hexyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[5,5-dimethyl-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]hexyl]-N-hydroxyformamide
PubChem CID87264580
Molecular FormulaC18H26N6O3
Molecular Weight374.45 g/mol
Exact Mass374.21
IUPAC NameN-[5,5-dimethyl-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]hexyl]-N-hydroxyformamide
SMILESCc1ccc2nc(NNC(=O)C(CCC(C)(C)C)CN(O)C=O)nnc2c1
InChIInChI=1S/C18H26N6O3/c1-12-5-6-14-15(9-12)20-22-17(19-14)23-21-16(26)13(10-24(27)11-25)7-8-18(2,3)4/h5-6,9,11,13,27H,7-8,10H2,1-4H3,(H,21,26)(H,19,22,23)
InChIKeyYUAFVMKXEZQJMW-UHFFFAOYSA-N
XLogP2.07
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.07
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-[5,5-dimethyl-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]hexyl]-N-hydroxyformamide?
The IUPAC name of N-[5,5-dimethyl-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]hexyl]-N-hydroxyformamide (CID 87264580) is N-[5,5-dimethyl-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]hexyl]-N-hydroxyformamide.
What is the SMILES notation for N-[5,5-dimethyl-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]hexyl]-N-hydroxyformamide?
The canonical SMILES for N-[5,5-dimethyl-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]hexyl]-N-hydroxyformamide is Cc1ccc2nc(NNC(=O)C(CCC(C)(C)C)CN(O)C=O)nnc2c1.
What is the InChIKey of N-[5,5-dimethyl-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]hexyl]-N-hydroxyformamide?
The InChIKey is YUAFVMKXEZQJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3/c1-12-5-6-14-15(9-12)20-22-17(19-14)23-21-16(26)13(10-24(27)11-25)7-8-18(2,3)4/h5-6,9,11,13,27H,7-8,10H2,1-4H3,(H,21,26)(H,19,22,23).
What are the key properties of N-[5,5-dimethyl-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]hexyl]-N-hydroxyformamide?
N-[5,5-dimethyl-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]hexyl]-N-hydroxyformamide has a molecular weight of 374.45 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,5-dimethyl-2-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]hexyl]-N-hydroxyformamide is sourced from PubChem (CID 87264580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).