trans-(1S,2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide

C19H20N2O3 — CID 6588159

IUPACtrans-(1S,2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESCOc1ccc(OC)c(/C=N\NC(=O)[C@H]2C[C@@H]2c2ccccc2)c1
InChIInChI=1S/C19H20N2O3/c1-23-15-8-9-18(24-2)14(10-15)12-20-21-19(22)17-11-16(17)13-6-4-3-5-7-13/h3-10,12,16-17H,11H2,1-2H3,(H,21,22)/b20-12-/t16-,17+/m1/s1
InChIKeyGBZBGTJRTJTOPZ-KKQVRFOCSA-N
MW324.38 g/mol
LogP2.96
Rot. Bonds6

About trans-(1S,2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide (PubChem CID 6588159) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
PubChem CID6588159
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Nametrans-(1S,2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESCOc1ccc(OC)c(/C=N\NC(=O)[C@H]2C[C@@H]2c2ccccc2)c1
InChIInChI=1S/C19H20N2O3/c1-23-15-8-9-18(24-2)14(10-15)12-20-21-19(22)17-11-16(17)13-6-4-3-5-7-13/h3-10,12,16-17H,11H2,1-2H3,(H,21,22)/b20-12-/t16-,17+/m1/s1
InChIKeyGBZBGTJRTJTOPZ-KKQVRFOCSA-N
XLogP2.96
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

trans-(1R,2R)-N-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 135733485
(3R,4R)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 7462880
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 5144254
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 135472421
[2-methoxy-4-[(Z)-[[(1R,2S)-2-phenylcyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] acetate
CID 7434611
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]cyclohexanecarboxamide
CID 6113811
1-benzoyl-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 126012287
methyl N-[(2,5-dimethoxyphenyl)methylideneamino]carbamate
CID 5087461
trans-(1R,2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 135688132
2-(4-fluorophenyl)-N-[(3-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 73309390
trans-(1R,2R)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 137264733
N-[(2,5-dimethoxyphenyl)methylideneamino]-2,2-diphenoxyacetamide
CID 3406373

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide (CID 6588159) is trans-(1S,2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide is COc1ccc(OC)c(/C=N\NC(=O)[C@H]2C[C@@H]2c2ccccc2)c1.
What is the InChIKey of trans-(1S,2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is GBZBGTJRTJTOPZ-KKQVRFOCSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-23-15-8-9-18(24-2)14(10-15)12-20-21-19(22)17-11-16(17)13-6-4-3-5-7-13/h3-10,12,16-17H,11H2,1-2H3,(H,21,22)/b20-12-/t16-,17+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 324.38 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 6588159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).