trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]cyclopropane-1-carboxamide

C22H24Cl2N2O — CID 40558862

IUPACtrans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]cyclopropane-1-carboxamide
SMILESC/C(=N/NC(=O)[C@H]1C[C@@H]1c1ccc(C(C)(C)C)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H24Cl2N2O/c1-13(15-7-10-19(23)20(24)11-15)25-26-21(27)18-12-17(18)14-5-8-16(9-6-14)22(2,3)4/h5-11,17-18H,12H2,1-4H3,(H,26,27)/b25-13-/t17-,18+/m1/s1
InChIKeyXCDYOHWBXFUXSO-WQBHTFFHSA-N
MW403.35 g/mol
LogP5.93
Rot. Bonds4

About trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]cyclopropane-1-carboxamide (PubChem CID 40558862) has the molecular formula C22H24Cl2N2O and a molecular weight of 403.35 g/mol. Its IUPAC name is trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]cyclopropane-1-carboxamide
PubChem CID40558862
Molecular FormulaC22H24Cl2N2O
Molecular Weight403.35 g/mol
Exact Mass402.13
IUPAC Nametrans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]cyclopropane-1-carboxamide
SMILESC/C(=N/NC(=O)[C@H]1C[C@@H]1c1ccc(C(C)(C)C)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H24Cl2N2O/c1-13(15-7-10-19(23)20(24)11-15)25-26-21(27)18-12-17(18)14-5-8-16(9-6-14)22(2,3)4/h5-11,17-18H,12H2,1-4H3,(H,26,27)/b25-13-/t17-,18+/m1/s1
InChIKeyXCDYOHWBXFUXSO-WQBHTFFHSA-N
XLogP5.93
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.35
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]cyclopropane-1-carboxamide
CID 7334337
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]cyclopropane-1-carboxamide
CID 129440316
cis-(1S,2R)-N-[(Z)-1-(3,4-dihydroxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 136668784
N-[3-[(Z)-N-[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide
CID 6002056
trans-(1R,2R)-N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40522727
cis-(1R,2S)-N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40522725
trans-(1S,2S)-N-[(Z)-1-naphthalen-2-ylethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 7296073
5-bromo-N-[4-[(E)-N-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide
CID 29055567
cis-(1R,2S)-N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40555202
2-phenyl-N-(1-phenylethylideneamino)cyclopropane-1-carboxamide
CID 3097435
cis-(1R,2S)-2-phenyl-N-(1-phenylethylideneamino)cyclopropane-1-carboxamide
CID 129439028
cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide
CID 40735098

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]cyclopropane-1-carboxamide (CID 40558862) is trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]cyclopropane-1-carboxamide is C/C(=N/NC(=O)[C@H]1C[C@@H]1c1ccc(C(C)(C)C)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]cyclopropane-1-carboxamide?
The InChIKey is XCDYOHWBXFUXSO-WQBHTFFHSA-N. The full InChI is InChI=1S/C22H24Cl2N2O/c1-13(15-7-10-19(23)20(24)11-15)25-26-21(27)18-12-17(18)14-5-8-16(9-6-14)22(2,3)4/h5-11,17-18H,12H2,1-4H3,(H,26,27)/b25-13-/t17-,18+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]cyclopropane-1-carboxamide has a molecular weight of 403.35 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]cyclopropane-1-carboxamide is sourced from PubChem (CID 40558862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).