trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(4,5-dibromofuran-2-yl)methylideneamino]cyclopropane-1-carboxamide

C19H20Br2N2O2 — CID 7108277

IUPACtrans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(4,5-dibromofuran-2-yl)methylideneamino]cyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc([C@H]2C[C@@H]2C(=O)NN=Cc2cc(Br)c(Br)o2)cc1
InChIInChI=1S/C19H20Br2N2O2/c1-19(2,3)12-6-4-11(5-7-12)14-9-15(14)18(24)23-22-10-13-8-16(20)17(21)25-13/h4-8,10,14-15H,9H2,1-3H3,(H,23,24)/t14-,15+/m1/s1
InChIKeyQLEQWJISSOLVRA-CABCVRRESA-N
MW468.19 g/mol
LogP5.36
Rot. Bonds4

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

trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(4,5-dibromofuran-2-yl)methylideneamino]cyclopropane-1-carboxamide (PubChem CID 7108277) has the molecular formula C19H20Br2N2O2 and a molecular weight of 468.19 g/mol. Its IUPAC name is trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(4,5-dibromofuran-2-yl)methylideneamino]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(4,5-dibromofuran-2-yl)methylideneamino]cyclopropane-1-carboxamide
PubChem CID7108277
Molecular FormulaC19H20Br2N2O2
Molecular Weight468.19 g/mol
Exact Mass465.99
IUPAC Nametrans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(4,5-dibromofuran-2-yl)methylideneamino]cyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc([C@H]2C[C@@H]2C(=O)NN=Cc2cc(Br)c(Br)o2)cc1
InChIInChI=1S/C19H20Br2N2O2/c1-19(2,3)12-6-4-11(5-7-12)14-9-15(14)18(24)23-22-10-13-8-16(20)17(21)25-13/h4-8,10,14-15H,9H2,1-3H3,(H,23,24)/t14-,15+/m1/s1
InChIKeyQLEQWJISSOLVRA-CABCVRRESA-N
XLogP5.36
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.19
LogP ≤ 55.36
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

trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-(4,5-dibromofuran-2-yl)methylideneamino]cyclopropane-1-carboxamide
CID 42554251
trans-(1R,2R)-N-[(3-bromophenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
CID 129440790
2-(4-tert-butylphenyl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 135647151
cis-(1S,2R)-N-[(E)-(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
CID 136896457
cis-(1S,2R)-2-(4-tert-butylphenyl)-N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide
CID 129438948
cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide
CID 40735098
cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(4-methylphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 51418117
4-[(Z)-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoic acid
CID 7334331
cis-(1S,2R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
CID 136835332
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 136695749
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(3-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 5411900
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide
CID 41290526

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(4,5-dibromofuran-2-yl)methylideneamino]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(4,5-dibromofuran-2-yl)methylideneamino]cyclopropane-1-carboxamide (CID 7108277) is trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(4,5-dibromofuran-2-yl)methylideneamino]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(4,5-dibromofuran-2-yl)methylideneamino]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(4,5-dibromofuran-2-yl)methylideneamino]cyclopropane-1-carboxamide is CC(C)(C)c1ccc([C@H]2C[C@@H]2C(=O)NN=Cc2cc(Br)c(Br)o2)cc1.
What is the InChIKey of trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(4,5-dibromofuran-2-yl)methylideneamino]cyclopropane-1-carboxamide?
The InChIKey is QLEQWJISSOLVRA-CABCVRRESA-N. The full InChI is InChI=1S/C19H20Br2N2O2/c1-19(2,3)12-6-4-11(5-7-12)14-9-15(14)18(24)23-22-10-13-8-16(20)17(21)25-13/h4-8,10,14-15H,9H2,1-3H3,(H,23,24)/t14-,15+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(4,5-dibromofuran-2-yl)methylideneamino]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(4,5-dibromofuran-2-yl)methylideneamino]cyclopropane-1-carboxamide has a molecular weight of 468.19 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(4,5-dibromofuran-2-yl)methylideneamino]cyclopropane-1-carboxamide is sourced from PubChem (CID 7108277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).