N-(1,3-benzodioxol-5-yl)-2,4-dihydroxy-N-phenyl-5-propan-2-ylbenzenecarboximidamide

C23H22N2O4 — CID 143918415

IUPACN-(1,3-benzodioxol-5-yl)-2,4-dihydroxy-N-phenyl-5-propan-2-ylbenzenecarboximidamide
SMILES[H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H22N2O4/c1-14(2)17-11-18(20(27)12-19(17)26)23(24)25(15-6-4-3-5-7-15)16-8-9-21-22(10-16)29-13-28-21/h3-12,14,24,26-27H,13H2,1-2H3/b24-23+
InChIKeyUMEHMBMZTPXYBN-WCWDXBQESA-N
MW390.44 g/mol
LogP5.11
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2,4-dihydroxy-N-phenyl-5-propan-2-ylbenzenecarboximidamide

N-(1,3-benzodioxol-5-yl)-2,4-dihydroxy-N-phenyl-5-propan-2-ylbenzenecarboximidamide (PubChem CID 143918415) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2,4-dihydroxy-N-phenyl-5-propan-2-ylbenzenecarboximidamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2,4-dihydroxy-N-phenyl-5-propan-2-ylbenzenecarboximidamide
PubChem CID143918415
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC NameN-(1,3-benzodioxol-5-yl)-2,4-dihydroxy-N-phenyl-5-propan-2-ylbenzenecarboximidamide
SMILES[H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H22N2O4/c1-14(2)17-11-18(20(27)12-19(17)26)23(24)25(15-6-4-3-5-7-15)16-8-9-21-22(10-16)29-13-28-21/h3-12,14,24,26-27H,13H2,1-2H3/b24-23+
InChIKeyUMEHMBMZTPXYBN-WCWDXBQESA-N
XLogP5.11
TPSA86.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]benzenesulfonohydrazide
CID 123766851
6-(1-phenylethyl)-1,3-benzodioxol-5-ol
CID 13035012
N-amino-N-[4-[[4-(4-aminobutanoyl)piperazin-1-yl]methyl]phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide
CID 155064571
2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(1-formylpiperidin-4-yl)oxyanilino]-N-ethyl-2-iminoacetamide
CID 144926479
6-benzhydryl-1,3-benzodioxol-5-ol
CID 139494942
4-(2-phenylethyl)-6-propan-2-ylbenzene-1,3-diol
CID 146343347
N-[[2-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethylidene]amino]benzamide
CID 137084373
1-(1,3-benzodioxol-5-yl)-3-(2-propan-2-ylphenyl)urea
CID 17375783
4-[1,3-benzodioxol-5-yl(methyl)amino]-3-methyl-4-oxobutanoic acid
CID 115164520
3-[1,3-benzodioxol-5-yl(methyl)amino]-2-methyl-3-oxopropanoic acid
CID 115164184
2-oxo-2-(6-propan-2-yl-1,3-benzodioxol-5-yl)acetic acid
CID 117344317
1,3-benzodioxol-5-ol;methane
CID 68940822

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2,4-dihydroxy-N-phenyl-5-propan-2-ylbenzenecarboximidamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2,4-dihydroxy-N-phenyl-5-propan-2-ylbenzenecarboximidamide (CID 143918415) is N-(1,3-benzodioxol-5-yl)-2,4-dihydroxy-N-phenyl-5-propan-2-ylbenzenecarboximidamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2,4-dihydroxy-N-phenyl-5-propan-2-ylbenzenecarboximidamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2,4-dihydroxy-N-phenyl-5-propan-2-ylbenzenecarboximidamide is [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(c1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2,4-dihydroxy-N-phenyl-5-propan-2-ylbenzenecarboximidamide?
The InChIKey is UMEHMBMZTPXYBN-WCWDXBQESA-N. The full InChI is InChI=1S/C23H22N2O4/c1-14(2)17-11-18(20(27)12-19(17)26)23(24)25(15-6-4-3-5-7-15)16-8-9-21-22(10-16)29-13-28-21/h3-12,14,24,26-27H,13H2,1-2H3/b24-23+.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2,4-dihydroxy-N-phenyl-5-propan-2-ylbenzenecarboximidamide?
N-(1,3-benzodioxol-5-yl)-2,4-dihydroxy-N-phenyl-5-propan-2-ylbenzenecarboximidamide has a molecular weight of 390.44 g/mol, XLogP of 5.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2,4-dihydroxy-N-phenyl-5-propan-2-ylbenzenecarboximidamide is sourced from PubChem (CID 143918415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).