cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide

C25H24Cl2N2O2 — CID 40735098

IUPACcis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc([C@H]2C[C@H]2C(=O)N/N=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1
InChIInChI=1S/C25H24Cl2N2O2/c1-25(2,3)17-7-4-15(5-8-17)19-13-20(19)24(30)29-28-14-18-9-11-23(31-18)16-6-10-21(26)22(27)12-16/h4-12,14,19-20H,13H2,1-3H3,(H,29,30)/b28-14+/t19-,20-/m1/s1
InChIKeyJMTPSXFSBCCNEQ-FBUPDLHWSA-N
MW455.39 g/mol
LogP6.80
Rot. Bonds5

About cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide

cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide (PubChem CID 40735098) has the molecular formula C25H24Cl2N2O2 and a molecular weight of 455.39 g/mol. Its IUPAC name is cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide
PubChem CID40735098
Molecular FormulaC25H24Cl2N2O2
Molecular Weight455.39 g/mol
Exact Mass454.12
IUPAC Namecis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc([C@H]2C[C@H]2C(=O)N/N=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1
InChIInChI=1S/C25H24Cl2N2O2/c1-25(2,3)17-7-4-15(5-8-17)19-13-20(19)24(30)29-28-14-18-9-11-23(31-18)16-6-10-21(26)22(27)12-16/h4-12,14,19-20H,13H2,1-3H3,(H,29,30)/b28-14+/t19-,20-/m1/s1
InChIKeyJMTPSXFSBCCNEQ-FBUPDLHWSA-N
XLogP6.80
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.39
LogP ≤ 56.80
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

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-(4-tert-butylphenyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide
CID 41290526
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
trans-(1S,2S)-2-phenyl-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]cyclopropane-1-carboxamide
CID 11914327
cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(4-methylphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 51418117
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 51664900
cis-(1S,2R)-N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6959158
4-[(Z)-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoic acid
CID 7334331
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]cyclopropane-1-carboxamide
CID 40558862
(1S,6S,7S)-N-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 11900838
2-(4-tert-butylphenyl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 135647151

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide (CID 40735098) is cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide is CC(C)(C)c1ccc([C@H]2C[C@H]2C(=O)N/N=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1.
What is the InChIKey of cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide?
The InChIKey is JMTPSXFSBCCNEQ-FBUPDLHWSA-N. The full InChI is InChI=1S/C25H24Cl2N2O2/c1-25(2,3)17-7-4-15(5-8-17)19-13-20(19)24(30)29-28-14-18-9-11-23(31-18)16-6-10-21(26)22(27)12-16/h4-12,14,19-20H,13H2,1-3H3,(H,29,30)/b28-14+/t19-,20-/m1/s1.
What are the key properties of cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide?
cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide has a molecular weight of 455.39 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide is sourced from PubChem (CID 40735098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).