(1S)-N-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide

C25H23BrN2O3 — CID 137207035

IUPAC(1S)-N-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
SMILESCc1c(O)c(Br)c(C)c(C=NNC(=O)[C@H]2CC2(c2ccccc2)c2ccccc2)c1O
InChIInChI=1S/C25H23BrN2O3/c1-15-19(22(29)16(2)23(30)21(15)26)14-27-28-24(31)20-13-25(20,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,14,20,29-30H,13H2,1-2H3,(H,28,31)/t20-/m1/s1
InChIKeyOPTVCBJLRCDYDC-HXUWFJFHSA-N
MW479.37 g/mol
LogP4.93
Rot. Bonds5

About (1S)-N-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide

(1S)-N-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide (PubChem CID 137207035) has the molecular formula C25H23BrN2O3 and a molecular weight of 479.37 g/mol. Its IUPAC name is (1S)-N-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
PubChem CID137207035
Molecular FormulaC25H23BrN2O3
Molecular Weight479.37 g/mol
Exact Mass478.09
IUPAC Name(1S)-N-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
SMILESCc1c(O)c(Br)c(C)c(C=NNC(=O)[C@H]2CC2(c2ccccc2)c2ccccc2)c1O
InChIInChI=1S/C25H23BrN2O3/c1-15-19(22(29)16(2)23(30)21(15)26)14-27-28-24(31)20-13-25(20,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,14,20,29-30H,13H2,1-2H3,(H,28,31)/t20-/m1/s1
InChIKeyOPTVCBJLRCDYDC-HXUWFJFHSA-N
XLogP4.93
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.37
LogP ≤ 54.93
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-[(Z)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 136863953
(1S)-N-[(E)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 135748102
(1S)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 136786083
(1R)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 135827743
2,2-diphenyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]cyclopropane-1-carboxamide
CID 162669964
(1R)-N-[(Z)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 136852920
(1S)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 136852332
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 16760798
(1S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 135851694
(1R)-N-[(3-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 1237555
2,2-diphenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 162647013
(1S)-N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2,2-diphenylcyclopropane-1-carboxamide
CID 129440795

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide?
The IUPAC name of (1S)-N-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide (CID 137207035) is (1S)-N-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-N-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide?
The canonical SMILES for (1S)-N-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide is Cc1c(O)c(Br)c(C)c(C=NNC(=O)[C@H]2CC2(c2ccccc2)c2ccccc2)c1O.
What is the InChIKey of (1S)-N-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide?
The InChIKey is OPTVCBJLRCDYDC-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H23BrN2O3/c1-15-19(22(29)16(2)23(30)21(15)26)14-27-28-24(31)20-13-25(20,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,14,20,29-30H,13H2,1-2H3,(H,28,31)/t20-/m1/s1.
What are the key properties of (1S)-N-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide?
(1S)-N-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide has a molecular weight of 479.37 g/mol, XLogP of 4.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide is sourced from PubChem (CID 137207035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).