trans-(1R,2R)-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide

C20H22N2O3 — CID 7124312

IUPACtrans-(1R,2R)-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESCOc1ccc(/C(C)=N/NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1OC
InChIInChI=1S/C20H22N2O3/c1-13(15-9-10-18(24-2)19(11-15)25-3)21-22-20(23)17-12-16(17)14-7-5-4-6-8-14/h4-11,16-17H,12H2,1-3H3,(H,22,23)/b21-13+/t16-,17+/m0/s1
InChIKeyIKOWJIZDGHJFFE-QDAPYELHSA-N
MW338.41 g/mol
LogP3.35
Rot. Bonds6

About trans-(1R,2R)-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide (PubChem CID 7124312) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
PubChem CID7124312
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Nametrans-(1R,2R)-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESCOc1ccc(/C(C)=N/NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1OC
InChIInChI=1S/C20H22N2O3/c1-13(15-9-10-18(24-2)19(11-15)25-3)21-22-20(23)17-12-16(17)14-7-5-4-6-8-14/h4-11,16-17H,12H2,1-3H3,(H,22,23)/b21-13+/t16-,17+/m0/s1
InChIKeyIKOWJIZDGHJFFE-QDAPYELHSA-N
XLogP3.35
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.35
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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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide (CID 7124312) is trans-(1R,2R)-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide is COc1ccc(/C(C)=N/NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1OC.
What is the InChIKey of trans-(1R,2R)-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is IKOWJIZDGHJFFE-QDAPYELHSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-13(15-9-10-18(24-2)19(11-15)25-3)21-22-20(23)17-12-16(17)14-7-5-4-6-8-14/h4-11,16-17H,12H2,1-3H3,(H,22,23)/b21-13+/t16-,17+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 338.41 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 7124312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).