3-amino-2-cyano-N'-[(4-hydroxy-3-nitrophenyl)methyl]-N-phenylbut-2-enimidamide

C18H17N5O3 — CID 163717218

IUPAC3-amino-2-cyano-N'-[(4-hydroxy-3-nitrophenyl)methyl]-N-phenylbut-2-enimidamide
SMILESCC(N)=C(C#N)/C(=N/Cc1ccc(O)c([N+](=O)[O-])c1)Nc1ccccc1
InChIInChI=1S/C18H17N5O3/c1-12(20)15(10-19)18(22-14-5-3-2-4-6-14)21-11-13-7-8-17(24)16(9-13)23(25)26/h2-9,24H,11,20H2,1H3,(H,21,22)
InChIKeyDUYDWCMOEASHLV-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.07
Rot. Bonds5

About 3-amino-2-cyano-N'-[(4-hydroxy-3-nitrophenyl)methyl]-N-phenylbut-2-enimidamide

3-amino-2-cyano-N'-[(4-hydroxy-3-nitrophenyl)methyl]-N-phenylbut-2-enimidamide (PubChem CID 163717218) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 3-amino-2-cyano-N'-[(4-hydroxy-3-nitrophenyl)methyl]-N-phenylbut-2-enimidamide.

Molecular Properties

Compound Name3-amino-2-cyano-N'-[(4-hydroxy-3-nitrophenyl)methyl]-N-phenylbut-2-enimidamide
PubChem CID163717218
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name3-amino-2-cyano-N'-[(4-hydroxy-3-nitrophenyl)methyl]-N-phenylbut-2-enimidamide
SMILESCC(N)=C(C#N)/C(=N/Cc1ccc(O)c([N+](=O)[O-])c1)Nc1ccccc1
InChIInChI=1S/C18H17N5O3/c1-12(20)15(10-19)18(22-14-5-3-2-4-6-14)21-11-13-7-8-17(24)16(9-13)23(25)26/h2-9,24H,11,20H2,1H3,(H,21,22)
InChIKeyDUYDWCMOEASHLV-UHFFFAOYSA-N
XLogP3.07
TPSA137.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 3-amino-2-cyano-N'-[(4-hydroxy-3-nitrophenyl)methyl]-N-phenylbut-2-enimidamide?
The IUPAC name of 3-amino-2-cyano-N'-[(4-hydroxy-3-nitrophenyl)methyl]-N-phenylbut-2-enimidamide (CID 163717218) is 3-amino-2-cyano-N'-[(4-hydroxy-3-nitrophenyl)methyl]-N-phenylbut-2-enimidamide.
What is the SMILES notation for 3-amino-2-cyano-N'-[(4-hydroxy-3-nitrophenyl)methyl]-N-phenylbut-2-enimidamide?
The canonical SMILES for 3-amino-2-cyano-N'-[(4-hydroxy-3-nitrophenyl)methyl]-N-phenylbut-2-enimidamide is CC(N)=C(C#N)/C(=N/Cc1ccc(O)c([N+](=O)[O-])c1)Nc1ccccc1.
What is the InChIKey of 3-amino-2-cyano-N'-[(4-hydroxy-3-nitrophenyl)methyl]-N-phenylbut-2-enimidamide?
The InChIKey is DUYDWCMOEASHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-12(20)15(10-19)18(22-14-5-3-2-4-6-14)21-11-13-7-8-17(24)16(9-13)23(25)26/h2-9,24H,11,20H2,1H3,(H,21,22).
What are the key properties of 3-amino-2-cyano-N'-[(4-hydroxy-3-nitrophenyl)methyl]-N-phenylbut-2-enimidamide?
3-amino-2-cyano-N'-[(4-hydroxy-3-nitrophenyl)methyl]-N-phenylbut-2-enimidamide has a molecular weight of 351.37 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-cyano-N'-[(4-hydroxy-3-nitrophenyl)methyl]-N-phenylbut-2-enimidamide is sourced from PubChem (CID 163717218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).