N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-4-hydrazinyl-N-methyl-4-oxobutanamide

C18H20N6O3 — CID 19022012

IUPACN-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-4-hydrazinyl-N-methyl-4-oxobutanamide
SMILESCc1cc(N(C)C(=O)CCC(=O)NN)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C18H20N6O3/c1-11-9-14(23(2)17(26)8-7-16(25)20-19)18(27)15(10-11)24-21-12-5-3-4-6-13(12)22-24/h3-6,9-10,27H,7-8,19H2,1-2H3,(H,20,25)
InChIKeyOMNDQLXSFMWWEG-UHFFFAOYSA-N
MW368.40 g/mol
LogP1.17
Rot. Bonds5

About N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-4-hydrazinyl-N-methyl-4-oxobutanamide

N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-4-hydrazinyl-N-methyl-4-oxobutanamide (PubChem CID 19022012) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-4-hydrazinyl-N-methyl-4-oxobutanamide.

Molecular Properties

Compound NameN-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-4-hydrazinyl-N-methyl-4-oxobutanamide
PubChem CID19022012
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC NameN-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-4-hydrazinyl-N-methyl-4-oxobutanamide
SMILESCc1cc(N(C)C(=O)CCC(=O)NN)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C18H20N6O3/c1-11-9-14(23(2)17(26)8-7-16(25)20-19)18(27)15(10-11)24-21-12-5-3-4-6-13(12)22-24/h3-6,9-10,27H,7-8,19H2,1-2H3,(H,20,25)
InChIKeyOMNDQLXSFMWWEG-UHFFFAOYSA-N
XLogP1.17
TPSA126.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-4-hydrazinyl-N-methyl-4-oxobutanamide?
The IUPAC name of N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-4-hydrazinyl-N-methyl-4-oxobutanamide (CID 19022012) is N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-4-hydrazinyl-N-methyl-4-oxobutanamide.
What is the SMILES notation for N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-4-hydrazinyl-N-methyl-4-oxobutanamide?
The canonical SMILES for N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-4-hydrazinyl-N-methyl-4-oxobutanamide is Cc1cc(N(C)C(=O)CCC(=O)NN)c(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-4-hydrazinyl-N-methyl-4-oxobutanamide?
The InChIKey is OMNDQLXSFMWWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3/c1-11-9-14(23(2)17(26)8-7-16(25)20-19)18(27)15(10-11)24-21-12-5-3-4-6-13(12)22-24/h3-6,9-10,27H,7-8,19H2,1-2H3,(H,20,25).
What are the key properties of N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-4-hydrazinyl-N-methyl-4-oxobutanamide?
N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-4-hydrazinyl-N-methyl-4-oxobutanamide has a molecular weight of 368.40 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-4-hydrazinyl-N-methyl-4-oxobutanamide is sourced from PubChem (CID 19022012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).