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

C18H17ClN2O — CID 7329455

IUPACtrans-(1R,2R)-N-[(E)-1-(2-chlorophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESC/C(=N\NC(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C18H17ClN2O/c1-12(14-9-5-6-10-17(14)19)20-21-18(22)16-11-15(16)13-7-3-2-4-8-13/h2-10,15-16H,11H2,1H3,(H,21,22)/b20-12+/t15-,16+/m0/s1
InChIKeyYVGIIIAZUKNKCD-AHQHQLSQSA-N
MW312.80 g/mol
LogP3.98
Rot. Bonds4

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

trans-(1R,2R)-N-[(E)-1-(2-chlorophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide (PubChem CID 7329455) has the molecular formula C18H17ClN2O and a molecular weight of 312.80 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(E)-1-(2-chlorophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(E)-1-(2-chlorophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
PubChem CID7329455
Molecular FormulaC18H17ClN2O
Molecular Weight312.80 g/mol
Exact Mass312.10
IUPAC Nametrans-(1R,2R)-N-[(E)-1-(2-chlorophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESC/C(=N\NC(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C18H17ClN2O/c1-12(14-9-5-6-10-17(14)19)20-21-18(22)16-11-15(16)13-7-3-2-4-8-13/h2-10,15-16H,11H2,1H3,(H,21,22)/b20-12+/t15-,16+/m0/s1
InChIKeyYVGIIIAZUKNKCD-AHQHQLSQSA-N
XLogP3.98
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.98
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

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N'-[(1E)-1-(4-chlorophenyl)ethylidene]cyclopentanecarbohydrazide
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4-(4-chlorophenyl)-6-(3-methylphenyl)-4,5-dihydro-3(2H)-pyridazinone
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4-(2,4-dichlorophenyl)-6-phenyl-4,5-dihydro-3(2H)-pyridazinone
CID 3692388
4-(3-chlorophenyl)-6-(4-chlorophenyl)-4,5-dihydro-3(2H)-pyridazinone
CID 3742146
6-(4-chlorophenyl)-4-(4-ethylphenyl)-4,5-dihydro-3(2H)-pyridazinone
CID 3813527
6-(4-chlorophenyl)-4-(4-methylphenyl)-4,5-dihydro-3(2H)-pyridazinone
CID 5182021
N'-[1-(4-chlorophenyl)ethylidene]hexanohydrazide
CID 5720765
trans-(1R,2R)-2-phenyl-N-[(E)-1-phenylethylideneamino]cyclopropane-1-carboxamide
CID 7124308

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(E)-1-(2-chlorophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(E)-1-(2-chlorophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide (CID 7329455) is trans-(1R,2R)-N-[(E)-1-(2-chlorophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(E)-1-(2-chlorophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(E)-1-(2-chlorophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide is C/C(=N\NC(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccccc1Cl.
What is the InChIKey of trans-(1R,2R)-N-[(E)-1-(2-chlorophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is YVGIIIAZUKNKCD-AHQHQLSQSA-N. The full InChI is InChI=1S/C18H17ClN2O/c1-12(14-9-5-6-10-17(14)19)20-21-18(22)16-11-15(16)13-7-3-2-4-8-13/h2-10,15-16H,11H2,1H3,(H,21,22)/b20-12+/t15-,16+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(E)-1-(2-chlorophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(E)-1-(2-chlorophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 312.80 g/mol, XLogP of 3.98, 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-(2-chlorophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 7329455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).