trans-(1R,2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide

C17H16N2O3 — CID 135688132

IUPACtrans-(1R,2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(N/N=C/c1ccc(O)cc1O)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C17H16N2O3/c20-13-7-6-12(16(21)8-13)10-18-19-17(22)15-9-14(15)11-4-2-1-3-5-11/h1-8,10,14-15,20-21H,9H2,(H,19,22)/b18-10+/t14-,15+/m0/s1
InChIKeyJXJKGNIHPNFIOL-UYHBEJOSSA-N
MW296.33 g/mol
LogP2.35
Rot. Bonds4

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

trans-(1R,2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide (PubChem CID 135688132) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
PubChem CID135688132
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Nametrans-(1R,2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(N/N=C/c1ccc(O)cc1O)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C17H16N2O3/c20-13-7-6-12(16(21)8-13)10-18-19-17(22)15-9-14(15)11-4-2-1-3-5-11/h1-8,10,14-15,20-21H,9H2,(H,19,22)/b18-10+/t14-,15+/m0/s1
InChIKeyJXJKGNIHPNFIOL-UYHBEJOSSA-N
XLogP2.35
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,2S)-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 1223205
trans-(1R,2R)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 137264733
trans-(1S,2S)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 5394841
N-(naphthalen-1-ylmethylideneamino)-2-phenylcyclopropane-1-carboxamide
CID 4154007
N-[(3,4-dibromophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6736120
trans-(1R,2R)-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 5392525
cis-(1R,2S)-N-[(Z)-(2-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6975322
trans-(1S,2S)-N-[(2-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 1237032
(1S,2R)-N-[(Z)-anthracen-9-ylmethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40553633
1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-phenylurea
CID 135490420
N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 3095682
cis-(1S,2R)-N-[(E)-(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
CID 136896457

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide (CID 135688132) is trans-(1R,2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide is O=C(N/N=C/c1ccc(O)cc1O)[C@@H]1C[C@H]1c1ccccc1.
What is the InChIKey of trans-(1R,2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is JXJKGNIHPNFIOL-UYHBEJOSSA-N. The full InChI is InChI=1S/C17H16N2O3/c20-13-7-6-12(16(21)8-13)10-18-19-17(22)15-9-14(15)11-4-2-1-3-5-11/h1-8,10,14-15,20-21H,9H2,(H,19,22)/b18-10+/t14-,15+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 296.33 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 135688132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).