N-[6-amino-9-[2-(hydroxymethyl)phenyl]xanthen-3-ylidene]acetamide

C22H18N2O3 — CID 102335331

IUPACN-[6-amino-9-[2-(hydroxymethyl)phenyl]xanthen-3-ylidene]acetamide
SMILESCC(=O)/N=c1\ccc2c(-c3ccccc3CO)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C22H18N2O3/c1-13(26)24-16-7-9-19-21(11-16)27-20-10-15(23)6-8-18(20)22(19)17-5-3-2-4-14(17)12-25/h2-11,25H,12,23H2,1H3/b24-16+
InChIKeyXYAUZJWVIWEFLF-LFVJCYFKSA-N
MW358.40 g/mol
LogP3.73
Rot. Bonds2

About N-[6-amino-9-[2-(hydroxymethyl)phenyl]xanthen-3-ylidene]acetamide

N-[6-amino-9-[2-(hydroxymethyl)phenyl]xanthen-3-ylidene]acetamide (PubChem CID 102335331) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is N-[6-amino-9-[2-(hydroxymethyl)phenyl]xanthen-3-ylidene]acetamide.

Molecular Properties

Compound NameN-[6-amino-9-[2-(hydroxymethyl)phenyl]xanthen-3-ylidene]acetamide
PubChem CID102335331
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC NameN-[6-amino-9-[2-(hydroxymethyl)phenyl]xanthen-3-ylidene]acetamide
SMILESCC(=O)/N=c1\ccc2c(-c3ccccc3CO)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C22H18N2O3/c1-13(26)24-16-7-9-19-21(11-16)27-20-10-15(23)6-8-18(20)22(19)17-5-3-2-4-14(17)12-25/h2-11,25H,12,23H2,1H3/b24-16+
InChIKeyXYAUZJWVIWEFLF-LFVJCYFKSA-N
XLogP3.73
TPSA88.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-[2-(hydroxymethyl)phenyl]xanthen-3-one
CID 143532367
S-(2-methyl-3-oxopentyl) N-(6-amino-9-phenylxanthen-3-ylidene)carbamothioate
CID 158673845
2-[3-amino-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 130206640
octyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate
CID 11576575
9-(4-amino-2-methylphenyl)xanthen-3-one
CID 143374251
9-(3-chlorophenyl)-6-ethyliminoxanthen-3-amine
CID 23758705
CID 177485324
CID 177485324
2-[(6E)-3-amino-6-aminoazaniumylidenexanthen-9-yl]benzenesulfonate
CID 59576217
3-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]phthalic acid
CID 171382465
6-amino-9-(4-methoxy-2-methylphenyl)xanthen-3-one
CID 163631520
2-[3-(diethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid;ethane
CID 142832415
2-[3-[(2,2,2-trifluoroacetyl)amino]-6-(2,2,2-trifluoroacetyl)iminoxanthen-9-yl]benzoic acid
CID 20771807

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-9-[2-(hydroxymethyl)phenyl]xanthen-3-ylidene]acetamide?
The IUPAC name of N-[6-amino-9-[2-(hydroxymethyl)phenyl]xanthen-3-ylidene]acetamide (CID 102335331) is N-[6-amino-9-[2-(hydroxymethyl)phenyl]xanthen-3-ylidene]acetamide.
What is the SMILES notation for N-[6-amino-9-[2-(hydroxymethyl)phenyl]xanthen-3-ylidene]acetamide?
The canonical SMILES for N-[6-amino-9-[2-(hydroxymethyl)phenyl]xanthen-3-ylidene]acetamide is CC(=O)/N=c1\ccc2c(-c3ccccc3CO)c3ccc(N)cc3oc-2c1.
What is the InChIKey of N-[6-amino-9-[2-(hydroxymethyl)phenyl]xanthen-3-ylidene]acetamide?
The InChIKey is XYAUZJWVIWEFLF-LFVJCYFKSA-N. The full InChI is InChI=1S/C22H18N2O3/c1-13(26)24-16-7-9-19-21(11-16)27-20-10-15(23)6-8-18(20)22(19)17-5-3-2-4-14(17)12-25/h2-11,25H,12,23H2,1H3/b24-16+.
What are the key properties of N-[6-amino-9-[2-(hydroxymethyl)phenyl]xanthen-3-ylidene]acetamide?
N-[6-amino-9-[2-(hydroxymethyl)phenyl]xanthen-3-ylidene]acetamide has a molecular weight of 358.40 g/mol, XLogP of 3.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-9-[2-(hydroxymethyl)phenyl]xanthen-3-ylidene]acetamide is sourced from PubChem (CID 102335331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).