N-[3-hydroxy-4-[methyl-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]amino]phenyl]acetamide

C17H21N4O2+ — CID 136630205

IUPACN-[3-hydroxy-4-[methyl-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N(C)N=C(C)c2cccc[n+]2C)c(O)c1
InChIInChI=1S/C17H20N4O2/c1-12(15-7-5-6-10-20(15)3)19-21(4)16-9-8-14(11-17(16)23)18-13(2)22/h5-11H,1-4H3,(H-,18,19,22,23)/p+1
InChIKeyOYFDKBHCZDPEHQ-UHFFFAOYSA-O
MW313.38 g/mol
LogP2.04
Rot. Bonds4

About N-[3-hydroxy-4-[methyl-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]amino]phenyl]acetamide

N-[3-hydroxy-4-[methyl-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]amino]phenyl]acetamide (PubChem CID 136630205) has the molecular formula C17H21N4O2+ and a molecular weight of 313.38 g/mol. Its IUPAC name is N-[3-hydroxy-4-[methyl-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-hydroxy-4-[methyl-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]amino]phenyl]acetamide
PubChem CID136630205
Molecular FormulaC17H21N4O2+
Molecular Weight313.38 g/mol
Exact Mass313.17
IUPAC NameN-[3-hydroxy-4-[methyl-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N(C)N=C(C)c2cccc[n+]2C)c(O)c1
InChIInChI=1S/C17H20N4O2/c1-12(15-7-5-6-10-20(15)3)19-21(4)16-9-8-14(11-17(16)23)18-13(2)22/h5-11H,1-4H3,(H-,18,19,22,23)/p+1
InChIKeyOYFDKBHCZDPEHQ-UHFFFAOYSA-O
XLogP2.04
TPSA68.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(1-methylquinolin-1-ium-6-yl)acetamide
CID 66522945
N-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]acetamide
CID 11735930
N-[4-(dimethylamino)-3-methylphenyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 60508077
N-[4-chloro-3-(dimethylamino)phenyl]acetamide
CID 19857498
N-(4-benzoyl-3-hydroxyphenyl)acetamide
CID 611295
N-(4-hydroxyphenyl)acetamide;N-phenylacetamide
CID 174809741
N-[3-hydroxy-4-(hydroxymethyl)phenyl]acetamide
CID 162349141
N-[4-[(E)-3-(dimethylamino)prop-2-enoyl]-3-hydroxyphenyl]acetamide
CID 30850442
N-(3-fluoro-4-hydroxyphenyl)acetamide
CID 3014069
N-(4-hydroxyphenyl)acetamide;dihydrate
CID 140999210
N-(4-hydroxyphenyl)acetamide;iron
CID 69304461
N-[4-hydroxy-3-[[[(1S)-1-phenylethyl]amino]methyl]phenyl]acetamide
CID 125464014

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-4-[methyl-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]amino]phenyl]acetamide?
The IUPAC name of N-[3-hydroxy-4-[methyl-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]amino]phenyl]acetamide (CID 136630205) is N-[3-hydroxy-4-[methyl-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-hydroxy-4-[methyl-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]amino]phenyl]acetamide?
The canonical SMILES for N-[3-hydroxy-4-[methyl-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]amino]phenyl]acetamide is CC(=O)Nc1ccc(N(C)N=C(C)c2cccc[n+]2C)c(O)c1.
What is the InChIKey of N-[3-hydroxy-4-[methyl-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]amino]phenyl]acetamide?
The InChIKey is OYFDKBHCZDPEHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20N4O2/c1-12(15-7-5-6-10-20(15)3)19-21(4)16-9-8-14(11-17(16)23)18-13(2)22/h5-11H,1-4H3,(H-,18,19,22,23)/p+1.
What are the key properties of N-[3-hydroxy-4-[methyl-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]amino]phenyl]acetamide?
N-[3-hydroxy-4-[methyl-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]amino]phenyl]acetamide has a molecular weight of 313.38 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-4-[methyl-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]amino]phenyl]acetamide is sourced from PubChem (CID 136630205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).