N'-(2,3-dihydro-1H-benzotriazol-5-yl)-N-[4-(2-formylhydrazinyl)phenyl]butanediamide

C17H19N7O3 — CID 59946818

IUPACN'-(2,3-dihydro-1H-benzotriazol-5-yl)-N-[4-(2-formylhydrazinyl)phenyl]butanediamide
SMILESO=CNNc1ccc(NC(=O)CCC(=O)Nc2ccc3c(c2)NNN3)cc1
InChIInChI=1S/C17H19N7O3/c25-10-18-21-12-3-1-11(2-4-12)19-16(26)7-8-17(27)20-13-5-6-14-15(9-13)23-24-22-14/h1-6,9-10,21-24H,7-8H2,(H,18,25)(H,19,26)(H,20,27)
InChIKeyLAUOQACIXOSDCN-UHFFFAOYSA-N
MW369.39 g/mol
LogP1.37
Rot. Bonds8

About N'-(2,3-dihydro-1H-benzotriazol-5-yl)-N-[4-(2-formylhydrazinyl)phenyl]butanediamide

N'-(2,3-dihydro-1H-benzotriazol-5-yl)-N-[4-(2-formylhydrazinyl)phenyl]butanediamide (PubChem CID 59946818) has the molecular formula C17H19N7O3 and a molecular weight of 369.39 g/mol. Its IUPAC name is N'-(2,3-dihydro-1H-benzotriazol-5-yl)-N-[4-(2-formylhydrazinyl)phenyl]butanediamide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1H-benzotriazol-5-yl)-N-[4-(2-formylhydrazinyl)phenyl]butanediamide
PubChem CID59946818
Molecular FormulaC17H19N7O3
Molecular Weight369.39 g/mol
Exact Mass369.15
IUPAC NameN'-(2,3-dihydro-1H-benzotriazol-5-yl)-N-[4-(2-formylhydrazinyl)phenyl]butanediamide
SMILESO=CNNc1ccc(NC(=O)CCC(=O)Nc2ccc3c(c2)NNN3)cc1
InChIInChI=1S/C17H19N7O3/c25-10-18-21-12-3-1-11(2-4-12)19-16(26)7-8-17(27)20-13-5-6-14-15(9-13)23-24-22-14/h1-6,9-10,21-24H,7-8H2,(H,18,25)(H,19,26)(H,20,27)
InChIKeyLAUOQACIXOSDCN-UHFFFAOYSA-N
XLogP1.37
TPSA135.42 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.39
LogP ≤ 51.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-formylhydrazinyl)phenyl]-3-(methylcarbamothioylamino)propanamide
CID 22900831
N-[4-(2-formylhydrazinyl)phenyl]-2-heptylsulfanylacetamide
CID 71344097
3-[4-(2-formylhydrazinyl)anilino]-N-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]propanamide
CID 20661676
N,N'-bis(4-iodophenyl)butanediamide
CID 4250378
N,N'-bis(4-ethenylphenyl)butanediamide
CID 12519604
N,N'-bis(3,4-difluorophenyl)butanediamide
CID 896186
N'-(3,4-dihydroxyphenyl)-N-(4-hydroxyphenyl)butanediamide
CID 142837694
N-(2,3-dihydro-1H-indol-5-yl)butanamide
CID 63253204
4-[4-[4-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid
CID 18877617
4-hydroxy-N-(1H-indazol-5-yl)butanamide
CID 79200157
N-[4-(2-formylhydrazinyl)phenyl]-3-(prop-2-enylcarbamothioylamino)benzamide
CID 88779356
N-[4-(dimethylaminocarbamothioylamino)anilino]formamide
CID 20566456

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1H-benzotriazol-5-yl)-N-[4-(2-formylhydrazinyl)phenyl]butanediamide?
The IUPAC name of N'-(2,3-dihydro-1H-benzotriazol-5-yl)-N-[4-(2-formylhydrazinyl)phenyl]butanediamide (CID 59946818) is N'-(2,3-dihydro-1H-benzotriazol-5-yl)-N-[4-(2-formylhydrazinyl)phenyl]butanediamide.
What is the SMILES notation for N'-(2,3-dihydro-1H-benzotriazol-5-yl)-N-[4-(2-formylhydrazinyl)phenyl]butanediamide?
The canonical SMILES for N'-(2,3-dihydro-1H-benzotriazol-5-yl)-N-[4-(2-formylhydrazinyl)phenyl]butanediamide is O=CNNc1ccc(NC(=O)CCC(=O)Nc2ccc3c(c2)NNN3)cc1.
What is the InChIKey of N'-(2,3-dihydro-1H-benzotriazol-5-yl)-N-[4-(2-formylhydrazinyl)phenyl]butanediamide?
The InChIKey is LAUOQACIXOSDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O3/c25-10-18-21-12-3-1-11(2-4-12)19-16(26)7-8-17(27)20-13-5-6-14-15(9-13)23-24-22-14/h1-6,9-10,21-24H,7-8H2,(H,18,25)(H,19,26)(H,20,27).
What are the key properties of N'-(2,3-dihydro-1H-benzotriazol-5-yl)-N-[4-(2-formylhydrazinyl)phenyl]butanediamide?
N'-(2,3-dihydro-1H-benzotriazol-5-yl)-N-[4-(2-formylhydrazinyl)phenyl]butanediamide has a molecular weight of 369.39 g/mol, XLogP of 1.37, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1H-benzotriazol-5-yl)-N-[4-(2-formylhydrazinyl)phenyl]butanediamide is sourced from PubChem (CID 59946818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).