4-[C-(2,4-dihydroxyphenyl)-N-(propylamino)carbonimidoyl]benzene-1,3-diol

C16H18N2O4 — CID 135495095

IUPAC4-[C-(2,4-dihydroxyphenyl)-N-(propylamino)carbonimidoyl]benzene-1,3-diol
SMILESCCCNN=C(c1ccc(O)cc1O)c1ccc(O)cc1O
InChIInChI=1S/C16H18N2O4/c1-2-7-17-18-16(12-5-3-10(19)8-14(12)21)13-6-4-11(20)9-15(13)22/h3-6,8-9,17,19-22H,2,7H2,1H3
InChIKeyJSXJJPQNDNHFCD-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.26
Rot. Bonds5

About 4-[C-(2,4-dihydroxyphenyl)-N-(propylamino)carbonimidoyl]benzene-1,3-diol

4-[C-(2,4-dihydroxyphenyl)-N-(propylamino)carbonimidoyl]benzene-1,3-diol (PubChem CID 135495095) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-[C-(2,4-dihydroxyphenyl)-N-(propylamino)carbonimidoyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[C-(2,4-dihydroxyphenyl)-N-(propylamino)carbonimidoyl]benzene-1,3-diol
PubChem CID135495095
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name4-[C-(2,4-dihydroxyphenyl)-N-(propylamino)carbonimidoyl]benzene-1,3-diol
SMILESCCCNN=C(c1ccc(O)cc1O)c1ccc(O)cc1O
InChIInChI=1S/C16H18N2O4/c1-2-7-17-18-16(12-5-3-10(19)8-14(12)21)13-6-4-11(20)9-15(13)22/h3-6,8-9,17,19-22H,2,7H2,1H3
InChIKeyJSXJJPQNDNHFCD-UHFFFAOYSA-N
XLogP2.26
TPSA105.31 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-dihydroxy-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 113220519
4-[(Z)-N-hydroxy-C-propylcarbonimidoyl]benzene-1,3-diol
CID 136848905
N-[1-(2,4-dihydroxyphenyl)ethylideneamino]decanamide
CID 4124156
N-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]nonanamide
CID 136717836
4-(N-hydroxy-C-nonylcarbonimidoyl)benzene-1,3-diol
CID 4643220
4-[(E)-N-hydroxy-C-octylcarbonimidoyl]benzene-1,3-diol
CID 135679169
4-[N-(dimethylamino)-C-methylcarbonimidoyl]benzene-1,3-diol
CID 137202429
1-[(2,4-dihydroxybenzoyl)amino]-3-octadecylurea
CID 57158847
N-[1-(2,4-dihydroxyphenyl)butylideneamino]-1-phenylmethanesulfonamide
CID 4572549
(2S)-1-(2,4-dihydroxyphenyl)-2-methylbutan-1-one
CID 14716302
N'-dodecanoyl-2,4-dihydroxybenzohydrazide
CID 18983784
[[(2,4-dihydroxyphenyl)-phenylmethylidene]amino]thiourea
CID 3958079

Frequently Asked Questions

What is the IUPAC name of 4-[C-(2,4-dihydroxyphenyl)-N-(propylamino)carbonimidoyl]benzene-1,3-diol?
The IUPAC name of 4-[C-(2,4-dihydroxyphenyl)-N-(propylamino)carbonimidoyl]benzene-1,3-diol (CID 135495095) is 4-[C-(2,4-dihydroxyphenyl)-N-(propylamino)carbonimidoyl]benzene-1,3-diol.
What is the SMILES notation for 4-[C-(2,4-dihydroxyphenyl)-N-(propylamino)carbonimidoyl]benzene-1,3-diol?
The canonical SMILES for 4-[C-(2,4-dihydroxyphenyl)-N-(propylamino)carbonimidoyl]benzene-1,3-diol is CCCNN=C(c1ccc(O)cc1O)c1ccc(O)cc1O.
What is the InChIKey of 4-[C-(2,4-dihydroxyphenyl)-N-(propylamino)carbonimidoyl]benzene-1,3-diol?
The InChIKey is JSXJJPQNDNHFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-2-7-17-18-16(12-5-3-10(19)8-14(12)21)13-6-4-11(20)9-15(13)22/h3-6,8-9,17,19-22H,2,7H2,1H3.
What are the key properties of 4-[C-(2,4-dihydroxyphenyl)-N-(propylamino)carbonimidoyl]benzene-1,3-diol?
4-[C-(2,4-dihydroxyphenyl)-N-(propylamino)carbonimidoyl]benzene-1,3-diol has a molecular weight of 302.33 g/mol, XLogP of 2.26, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-(2,4-dihydroxyphenyl)-N-(propylamino)carbonimidoyl]benzene-1,3-diol is sourced from PubChem (CID 135495095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).