cis-(1R,2S)-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide

C20H22N2O3 — CID 7428350

IUPACcis-(1R,2S)-N-[(Z)-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-/m1/s1
InChIKeyIKOWJIZDGHJFFE-LGVQKSJGSA-N
MW338.41 g/mol
LogP3.35
Rot. Bonds6

About cis-(1R,2S)-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide

cis-(1R,2S)-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide (PubChem CID 7428350) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is cis-(1R,2S)-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
PubChem CID7428350
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Namecis-(1R,2S)-N-[(Z)-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-/m1/s1
InChIKeyIKOWJIZDGHJFFE-LGVQKSJGSA-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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Related Compounds

cis-(1R,2S)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 135593441
cis-(1R,2S)-N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40555202
trans-(1S,2S)-N-[(Z)-1-naphthalen-2-ylethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 7296073
2-phenyl-N-(1-phenylethylideneamino)cyclopropane-1-carboxamide
CID 3097435
cis-(1R,2S)-2-phenyl-N-(1-phenylethylideneamino)cyclopropane-1-carboxamide
CID 129439028
cis-(1S,2R)-N-[(Z)-1-(3,4-dihydroxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 136668784
cis-(1R,2S)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 135907421
trans-(1R,2R)-N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40522727
cis-(1R,2S)-N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40522725
trans-(1R,2R)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 73353906
trans-(1R,2R)-N-[(E)-1-[4-(dimethylamino)phenyl]ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 73353905
2-phenyl-N-[1-(4-propan-2-ylphenyl)ethylideneamino]cyclopropane-1-carboxamide
CID 4112006

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide (CID 7428350) is cis-(1R,2S)-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-[(Z)-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 cis-(1R,2S)-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is IKOWJIZDGHJFFE-LGVQKSJGSA-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-/m1/s1.
What are the key properties of cis-(1R,2S)-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
cis-(1R,2S)-N-[(Z)-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 cis-(1R,2S)-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 7428350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).