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

C25H32N2O3 — CID 35796949

IUPACcis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
SMILESCCOc1ccc(/C=N/NC(=O)[C@@H]2C[C@@H]2c2ccc(C(C)(C)C)cc2)cc1OCC
InChIInChI=1S/C25H32N2O3/c1-6-29-22-13-8-17(14-23(22)30-7-2)16-26-27-24(28)21-15-20(21)18-9-11-19(12-10-18)25(3,4)5/h8-14,16,20-21H,6-7,15H2,1-5H3,(H,27,28)/b26-16+/t20-,21-/m1/s1
InChIKeyQIBBAULVNPPRLU-FSBBWMIQSA-N
MW408.54 g/mol
LogP5.04
Rot. Bonds8

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

cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide (PubChem CID 35796949) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
PubChem CID35796949
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Namecis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
SMILESCCOc1ccc(/C=N/NC(=O)[C@@H]2C[C@@H]2c2ccc(C(C)(C)C)cc2)cc1OCC
InChIInChI=1S/C25H32N2O3/c1-6-29-22-13-8-17(14-23(22)30-7-2)16-26-27-24(28)21-15-20(21)18-9-11-19(12-10-18)25(3,4)5/h8-14,16,20-21H,6-7,15H2,1-5H3,(H,27,28)/b26-16+/t20-,21-/m1/s1
InChIKeyQIBBAULVNPPRLU-FSBBWMIQSA-N
XLogP5.04
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-ethoxy-4-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 6968783
2-(4-tert-butylphenyl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 135647151
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
trans-(1R,2R)-N-[(3-bromophenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
CID 129440790
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(3-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 5411900
4-[[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoate
CID 7259971
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 51664900
2-(4-tert-butylphenyl)-N-[(Z)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 6307555
cis-(1S,2R)-2-(4-tert-butylphenyl)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 51667047
cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 137195621
cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]cyclopropane-1-carboxamide
CID 39815068

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide (CID 35796949) is cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide is CCOc1ccc(/C=N/NC(=O)[C@@H]2C[C@@H]2c2ccc(C(C)(C)C)cc2)cc1OCC.
What is the InChIKey of cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide?
The InChIKey is QIBBAULVNPPRLU-FSBBWMIQSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-6-29-22-13-8-17(14-23(22)30-7-2)16-26-27-24(28)21-15-20(21)18-9-11-19(12-10-18)25(3,4)5/h8-14,16,20-21H,6-7,15H2,1-5H3,(H,27,28)/b26-16+/t20-,21-/m1/s1.
What are the key properties of cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide?
cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide has a molecular weight of 408.54 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide is sourced from PubChem (CID 35796949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).