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

C20H23N3O — CID 73353905

IUPACtrans-(1R,2R)-N-[(E)-1-[4-(dimethylamino)phenyl]ethylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESC/C(=N\NC(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C20H23N3O/c1-14(15-9-11-17(12-10-15)23(2)3)21-22-20(24)19-13-18(19)16-7-5-4-6-8-16/h4-12,18-19H,13H2,1-3H3,(H,22,24)/b21-14+/t18-,19+/m0/s1
InChIKeyKMWAHLOZZBVMDN-JKMYOGEHSA-N
MW321.42 g/mol
LogP3.40
Rot. Bonds5

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

trans-(1R,2R)-N-[(E)-1-[4-(dimethylamino)phenyl]ethylideneamino]-2-phenylcyclopropane-1-carboxamide (PubChem CID 73353905) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(E)-1-[4-(dimethylamino)phenyl]ethylideneamino]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(E)-1-[4-(dimethylamino)phenyl]ethylideneamino]-2-phenylcyclopropane-1-carboxamide
PubChem CID73353905
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Nametrans-(1R,2R)-N-[(E)-1-[4-(dimethylamino)phenyl]ethylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESC/C(=N\NC(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C20H23N3O/c1-14(15-9-11-17(12-10-15)23(2)3)21-22-20(24)19-13-18(19)16-7-5-4-6-8-16/h4-12,18-19H,13H2,1-3H3,(H,22,24)/b21-14+/t18-,19+/m0/s1
InChIKeyKMWAHLOZZBVMDN-JKMYOGEHSA-N
XLogP3.40
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
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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Related Compounds

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OR-1896
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N'-{(E)-[4-(dimethylamino)phenyl]methylidene}benzohydrazide
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ethyl N-{4-[(4R)-4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl]phenyl}carbamate
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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(E)-1-[4-(dimethylamino)phenyl]ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(E)-1-[4-(dimethylamino)phenyl]ethylideneamino]-2-phenylcyclopropane-1-carboxamide (CID 73353905) is trans-(1R,2R)-N-[(E)-1-[4-(dimethylamino)phenyl]ethylideneamino]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(E)-1-[4-(dimethylamino)phenyl]ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(E)-1-[4-(dimethylamino)phenyl]ethylideneamino]-2-phenylcyclopropane-1-carboxamide is C/C(=N\NC(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(N(C)C)cc1.
What is the InChIKey of trans-(1R,2R)-N-[(E)-1-[4-(dimethylamino)phenyl]ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is KMWAHLOZZBVMDN-JKMYOGEHSA-N. The full InChI is InChI=1S/C20H23N3O/c1-14(15-9-11-17(12-10-15)23(2)3)21-22-20(24)19-13-18(19)16-7-5-4-6-8-16/h4-12,18-19H,13H2,1-3H3,(H,22,24)/b21-14+/t18-,19+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(E)-1-[4-(dimethylamino)phenyl]ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(E)-1-[4-(dimethylamino)phenyl]ethylideneamino]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 321.42 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(E)-1-[4-(dimethylamino)phenyl]ethylideneamino]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 73353905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).