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

C18H17BrN2O — CID 73353906

IUPACtrans-(1R,2R)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESC/C(=N\NC(=O)[C@@H]1C[C@H]1c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C18H17BrN2O/c1-12(14-8-5-9-15(19)10-14)20-21-18(22)17-11-16(17)13-6-3-2-4-7-13/h2-10,16-17H,11H2,1H3,(H,21,22)/b20-12+/t16-,17+/m0/s1
InChIKeyJIOAKYSLHBPASE-QWSZEGLUSA-N
MW357.25 g/mol
LogP4.09
Rot. Bonds4

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

trans-(1R,2R)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide (PubChem CID 73353906) has the molecular formula C18H17BrN2O and a molecular weight of 357.25 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
PubChem CID73353906
Molecular FormulaC18H17BrN2O
Molecular Weight357.25 g/mol
Exact Mass356.05
IUPAC Nametrans-(1R,2R)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESC/C(=N\NC(=O)[C@@H]1C[C@H]1c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C18H17BrN2O/c1-12(14-8-5-9-15(19)10-14)20-21-18(22)17-11-16(17)13-6-3-2-4-7-13/h2-10,16-17H,11H2,1H3,(H,21,22)/b20-12+/t16-,17+/m0/s1
InChIKeyJIOAKYSLHBPASE-QWSZEGLUSA-N
XLogP4.09
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-phenyl-N-(1-phenylethylideneamino)cyclopropane-1-carboxamide
CID 3097435
cis-(1R,2S)-2-phenyl-N-(1-phenylethylideneamino)cyclopropane-1-carboxamide
CID 129439028
N-[1-[3-(cyclopropanecarbonylamino)phenyl]ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 3580339
trans-(1S,2S)-N-[(Z)-1-naphthalen-2-ylethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 7296073
cis-(1S,2R)-N-[(Z)-1-(3,4-dihydroxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 136668784
cis-(1R,2S)-N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40555202
N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 11961320
cis-(1R,2S)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 135907421
4-chloro-N-[3-[C-methyl-N-[(2-phenylcyclopropanecarbonyl)amino]carbonimidoyl]phenyl]benzamide
CID 3652247
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
cis-(1R,2S)-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 7428350

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide (CID 73353906) is trans-(1R,2R)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide is C/C(=N\NC(=O)[C@@H]1C[C@H]1c1ccccc1)c1cccc(Br)c1.
What is the InChIKey of trans-(1R,2R)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is JIOAKYSLHBPASE-QWSZEGLUSA-N. The full InChI is InChI=1S/C18H17BrN2O/c1-12(14-8-5-9-15(19)10-14)20-21-18(22)17-11-16(17)13-6-3-2-4-7-13/h2-10,16-17H,11H2,1H3,(H,21,22)/b20-12+/t16-,17+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 357.25 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 73353906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).