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

C20H21N3O2 — CID 5410800

IUPACtrans-(1R,2R)-N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESCC(=O)Nc1ccc(/C(C)=N/NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C20H21N3O2/c1-13(15-8-10-17(11-9-15)21-14(2)24)22-23-20(25)19-12-18(19)16-6-4-3-5-7-16/h3-11,18-19H,12H2,1-2H3,(H,21,24)(H,23,25)/b22-13+/t18-,19+/m0/s1
InChIKeyKWTRHSBWDVUTFD-NURUNYDYSA-N
MW335.41 g/mol
LogP3.29
Rot. Bonds5

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

trans-(1R,2R)-N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide (PubChem CID 5410800) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
PubChem CID5410800
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Nametrans-(1R,2R)-N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESCC(=O)Nc1ccc(/C(C)=N/NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C20H21N3O2/c1-13(15-8-10-17(11-9-15)21-14(2)24)22-23-20(25)19-12-18(19)16-6-4-3-5-7-16/h3-11,18-19H,12H2,1-2H3,(H,21,24)(H,23,25)/b22-13+/t18-,19+/m0/s1
InChIKeyKWTRHSBWDVUTFD-NURUNYDYSA-N
XLogP3.29
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-acetamidophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide (CID 5410800) is trans-(1R,2R)-N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide is CC(=O)Nc1ccc(/C(C)=N/NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1.
What is the InChIKey of trans-(1R,2R)-N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is KWTRHSBWDVUTFD-NURUNYDYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-13(15-8-10-17(11-9-15)21-14(2)24)22-23-20(25)19-12-18(19)16-6-4-3-5-7-16/h3-11,18-19H,12H2,1-2H3,(H,21,24)(H,23,25)/b22-13+/t18-,19+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 335.41 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 5410800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).