trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide

C25H25N3O4 — CID 41290526

IUPACtrans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc([C@H]2C[C@@H]2C(=O)N/N=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C25H25N3O4/c1-25(2,3)18-9-7-16(8-10-18)21-14-22(21)24(29)27-26-15-20-11-12-23(32-20)17-5-4-6-19(13-17)28(30)31/h4-13,15,21-22H,14H2,1-3H3,(H,27,29)/b26-15-/t21-,22+/m1/s1
InChIKeyASUZAJDUZPDOGZ-DVBTUXLISA-N
MW431.49 g/mol
LogP5.41
Rot. Bonds6

About trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide (PubChem CID 41290526) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide
PubChem CID41290526
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Nametrans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc([C@H]2C[C@@H]2C(=O)N/N=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C25H25N3O4/c1-25(2,3)18-9-7-16(8-10-18)21-14-22(21)24(29)27-26-15-20-11-12-23(32-20)17-5-4-6-19(13-17)28(30)31/h4-13,15,21-22H,14H2,1-3H3,(H,27,29)/b26-15-/t21-,22+/m1/s1
InChIKeyASUZAJDUZPDOGZ-DVBTUXLISA-N
XLogP5.41
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide
CID 40735098
cis-(1S,2R)-2-(4-tert-butylphenyl)-N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide
CID 129438948
trans-(1S,2S)-2-phenyl-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]cyclopropane-1-carboxamide
CID 11914327
N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 3436539
cis-(1S,2R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
CID 136835332
cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 135619509
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 135619506
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-(4,5-dibromofuran-2-yl)methylideneamino]cyclopropane-1-carboxamide
CID 42554251
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(4,5-dibromofuran-2-yl)methylideneamino]cyclopropane-1-carboxamide
CID 7108277
N-[(3-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 2828223
[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 691890
N'-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-propan-2-yloxamide
CID 9351713

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide (CID 41290526) is trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide is CC(C)(C)c1ccc([C@H]2C[C@@H]2C(=O)N/N=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1.
What is the InChIKey of trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide?
The InChIKey is ASUZAJDUZPDOGZ-DVBTUXLISA-N. The full InChI is InChI=1S/C25H25N3O4/c1-25(2,3)18-9-7-16(8-10-18)21-14-22(21)24(29)27-26-15-20-11-12-23(32-20)17-5-4-6-19(13-17)28(30)31/h4-13,15,21-22H,14H2,1-3H3,(H,27,29)/b26-15-/t21-,22+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide has a molecular weight of 431.49 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide is sourced from PubChem (CID 41290526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).