3-[2-(N-anilino-C-methylcarbonimidoyl)anilino]propane-1,2-diol

C17H21N3O2 — CID 168594170

IUPAC3-[2-(N-anilino-C-methylcarbonimidoyl)anilino]propane-1,2-diol
SMILESCC(=NNc1ccccc1)c1ccccc1NCC(O)CO
InChIInChI=1S/C17H21N3O2/c1-13(19-20-14-7-3-2-4-8-14)16-9-5-6-10-17(16)18-11-15(22)12-21/h2-10,15,18,20-22H,11-12H2,1H3
InChIKeyHMMFUGHSXMKYJD-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.29
Rot. Bonds7

About 3-[2-(N-anilino-C-methylcarbonimidoyl)anilino]propane-1,2-diol

3-[2-(N-anilino-C-methylcarbonimidoyl)anilino]propane-1,2-diol (PubChem CID 168594170) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-[2-(N-anilino-C-methylcarbonimidoyl)anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-(N-anilino-C-methylcarbonimidoyl)anilino]propane-1,2-diol
PubChem CID168594170
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name3-[2-(N-anilino-C-methylcarbonimidoyl)anilino]propane-1,2-diol
SMILESCC(=NNc1ccccc1)c1ccccc1NCC(O)CO
InChIInChI=1S/C17H21N3O2/c1-13(19-20-14-7-3-2-4-8-14)16-9-5-6-10-17(16)18-11-15(22)12-21/h2-10,15,18,20-22H,11-12H2,1H3
InChIKeyHMMFUGHSXMKYJD-UHFFFAOYSA-N
XLogP2.29
TPSA76.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(N-anilino-C-methylcarbonimidoyl)anilino]-3-chloropropan-2-ol
CID 168640514
N-[2-(2,3-dihydroxypropylamino)phenyl]acetamide
CID 168596792
2-(2,3-dihydroxypropylamino)-N-(2,5-dimethylphenyl)benzamide
CID 168596784
2-(N-anilino-C-methylcarbonimidoyl)benzoic acid
CID 2768362
2-(2,3-dihydroxypropylamino)-N-[(3-methylphenyl)methyl]benzamide
CID 168597571
3-(naphthalen-1-ylamino)propane-1,2-diol
CID 3017963
3-[2-(3-hydroxypentan-3-yl)anilino]propane-1,2-diol
CID 168596692
3-[2-(methoxyiminomethyl)anilino]propane-1,2-diol
CID 168597437
methyl 3-(2,3-dihydroxypropylamino)-2-hydroxybenzoate
CID 168597109
3-(3-bromo-2-methylanilino)propane-1,2-diol
CID 107633538
2-(2,3-dihydroxypropylamino)-5-nitro-N-phenylbenzamide
CID 168593792
3-(2-butoxyanilino)propane-1,2-diol
CID 168594733

Frequently Asked Questions

What is the IUPAC name of 3-[2-(N-anilino-C-methylcarbonimidoyl)anilino]propane-1,2-diol?
The IUPAC name of 3-[2-(N-anilino-C-methylcarbonimidoyl)anilino]propane-1,2-diol (CID 168594170) is 3-[2-(N-anilino-C-methylcarbonimidoyl)anilino]propane-1,2-diol.
What is the SMILES notation for 3-[2-(N-anilino-C-methylcarbonimidoyl)anilino]propane-1,2-diol?
The canonical SMILES for 3-[2-(N-anilino-C-methylcarbonimidoyl)anilino]propane-1,2-diol is CC(=NNc1ccccc1)c1ccccc1NCC(O)CO.
What is the InChIKey of 3-[2-(N-anilino-C-methylcarbonimidoyl)anilino]propane-1,2-diol?
The InChIKey is HMMFUGHSXMKYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-13(19-20-14-7-3-2-4-8-14)16-9-5-6-10-17(16)18-11-15(22)12-21/h2-10,15,18,20-22H,11-12H2,1H3.
What are the key properties of 3-[2-(N-anilino-C-methylcarbonimidoyl)anilino]propane-1,2-diol?
3-[2-(N-anilino-C-methylcarbonimidoyl)anilino]propane-1,2-diol has a molecular weight of 299.37 g/mol, XLogP of 2.29, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(N-anilino-C-methylcarbonimidoyl)anilino]propane-1,2-diol is sourced from PubChem (CID 168594170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).