(1S)-N-[(Z)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide

C24H22N2O3 — CID 136863953

IUPAC(1S)-N-[(Z)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
SMILESCc1cc(O)cc(O)c1/C=N\NC(=O)[C@H]1CC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H22N2O3/c1-16-12-19(27)13-22(28)20(16)15-25-26-23(29)21-14-24(21,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,15,21,27-28H,14H2,1H3,(H,26,29)/b25-15-/t21-/m1/s1
InChIKeyBEFYCBUVTFIGBA-QEMKNDADSA-N
MW386.45 g/mol
LogP3.86
Rot. Bonds5

About (1S)-N-[(Z)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide

(1S)-N-[(Z)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide (PubChem CID 136863953) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is (1S)-N-[(Z)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(Z)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
PubChem CID136863953
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name(1S)-N-[(Z)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
SMILESCc1cc(O)cc(O)c1/C=N\NC(=O)[C@H]1CC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H22N2O3/c1-16-12-19(27)13-22(28)20(16)15-25-26-23(29)21-14-24(21,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,15,21,27-28H,14H2,1H3,(H,26,29)/b25-15-/t21-/m1/s1
InChIKeyBEFYCBUVTFIGBA-QEMKNDADSA-N
XLogP3.86
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

(1S)-N-[(E)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 135748102
(1R)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 135827743
(1S)-N-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 137207035
(1S)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 136786083
(1S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 135851694
N-[(E)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2-phenylacetamide
CID 135578491
(1R)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-2,2-bis(3-methylphenyl)cyclopropane-1-carboxamide
CID 135571945
2,2-diphenyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]cyclopropane-1-carboxamide
CID 162669964
(1S)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 136852332
2,2-diphenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 162647013
(1R)-N-[(3-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 1237555
(1S)-N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 7037543

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(Z)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide?
The IUPAC name of (1S)-N-[(Z)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide (CID 136863953) is (1S)-N-[(Z)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-N-[(Z)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide?
The canonical SMILES for (1S)-N-[(Z)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide is Cc1cc(O)cc(O)c1/C=N\NC(=O)[C@H]1CC1(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S)-N-[(Z)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide?
The InChIKey is BEFYCBUVTFIGBA-QEMKNDADSA-N. The full InChI is InChI=1S/C24H22N2O3/c1-16-12-19(27)13-22(28)20(16)15-25-26-23(29)21-14-24(21,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,15,21,27-28H,14H2,1H3,(H,26,29)/b25-15-/t21-/m1/s1.
What are the key properties of (1S)-N-[(Z)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide?
(1S)-N-[(Z)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide has a molecular weight of 386.45 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(Z)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide is sourced from PubChem (CID 136863953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).