trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide

C21H23N3O4 — CID 135619506

IUPACtrans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc([C@@H]2C[C@H]2C(=O)N/N=C\c2cccc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C21H23N3O4/c1-21(2,3)15-9-7-13(8-10-15)16-11-17(16)20(26)23-22-12-14-5-4-6-18(19(14)25)24(27)28/h4-10,12,16-17,25H,11H2,1-3H3,(H,23,26)/b22-12-/t16-,17+/m0/s1
InChIKeyAHNSMWMIAZXUSN-KEFQVJQSSA-N
MW381.43 g/mol
LogP3.85
Rot. Bonds5

About trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide

trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide (PubChem CID 135619506) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide
PubChem CID135619506
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Nametrans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc([C@@H]2C[C@H]2C(=O)N/N=C\c2cccc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C21H23N3O4/c1-21(2,3)15-9-7-13(8-10-15)16-11-17(16)20(26)23-22-12-14-5-4-6-18(19(14)25)24(27)28/h4-10,12,16-17,25H,11H2,1-3H3,(H,23,26)/b22-12-/t16-,17+/m0/s1
InChIKeyAHNSMWMIAZXUSN-KEFQVJQSSA-N
XLogP3.85
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 135619509
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
cis-(1S,2R)-2-(4-tert-butylphenyl)-N-[[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]cyclopropane-1-carboxamide
CID 129438856
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]cyclopropane-1-carboxamide
CID 7297838
cis-(1S,2R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
CID 136835332
2-(4-tert-butylphenyl)-N-[(Z)-(2-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 6030425
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 40531830
cis-(1S,2R)-N-[(E)-(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
CID 136896457
4-[[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoate
CID 7259971
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide
CID 41290526
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-1H-indol-3-ylmethylideneamino]cyclopropane-1-carboxamide
CID 136774398

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide (CID 135619506) is trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide is CC(C)(C)c1ccc([C@@H]2C[C@H]2C(=O)N/N=C\c2cccc([N+](=O)[O-])c2O)cc1.
What is the InChIKey of trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide?
The InChIKey is AHNSMWMIAZXUSN-KEFQVJQSSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-21(2,3)15-9-7-13(8-10-15)16-11-17(16)20(26)23-22-12-14-5-4-6-18(19(14)25)24(27)28/h4-10,12,16-17,25H,11H2,1-3H3,(H,23,26)/b22-12-/t16-,17+/m0/s1.
What are the key properties of trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide is sourced from PubChem (CID 135619506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).