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

C23H27IN2O3 — CID 51667047

IUPACcis-(1S,2R)-2-(4-tert-butylphenyl)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
SMILESCOc1cc(/C=N/NC(=O)[C@H]2C[C@H]2c2ccc(C(C)(C)C)cc2)cc(I)c1OC
InChIInChI=1S/C23H27IN2O3/c1-23(2,3)16-8-6-15(7-9-16)17-12-18(17)22(27)26-25-13-14-10-19(24)21(29-5)20(11-14)28-4/h6-11,13,17-18H,12H2,1-5H3,(H,26,27)/b25-13+/t17-,18-/m0/s1
InChIKeyCXDDXIKKMMOBLW-WECDIVOHSA-N
MW506.38 g/mol
LogP4.86
Rot. Bonds6

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

cis-(1S,2R)-2-(4-tert-butylphenyl)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide (PubChem CID 51667047) has the molecular formula C23H27IN2O3 and a molecular weight of 506.38 g/mol. Its IUPAC name is cis-(1S,2R)-2-(4-tert-butylphenyl)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-(4-tert-butylphenyl)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
PubChem CID51667047
Molecular FormulaC23H27IN2O3
Molecular Weight506.38 g/mol
Exact Mass506.11
IUPAC Namecis-(1S,2R)-2-(4-tert-butylphenyl)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
SMILESCOc1cc(/C=N/NC(=O)[C@H]2C[C@H]2c2ccc(C(C)(C)C)cc2)cc(I)c1OC
InChIInChI=1S/C23H27IN2O3/c1-23(2,3)16-8-6-15(7-9-16)17-12-18(17)22(27)26-25-13-14-10-19(24)21(29-5)20(11-14)28-4/h6-11,13,17-18H,12H2,1-5H3,(H,26,27)/b25-13+/t17-,18-/m0/s1
InChIKeyCXDDXIKKMMOBLW-WECDIVOHSA-N
XLogP4.86
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.38
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-tert-butylphenyl)-N-[(Z)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 6307555
cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 137195621
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 6968783
cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 35796949
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
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 5144254
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]cyclopropane-1-carboxamide
CID 7332037
4-[(Z)-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoic acid
CID 7334331
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-(1R,2R)-N-[(3-bromophenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
CID 129440790

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(4-tert-butylphenyl)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-(4-tert-butylphenyl)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide (CID 51667047) is cis-(1S,2R)-2-(4-tert-butylphenyl)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-(4-tert-butylphenyl)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-(4-tert-butylphenyl)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide is COc1cc(/C=N/NC(=O)[C@H]2C[C@H]2c2ccc(C(C)(C)C)cc2)cc(I)c1OC.
What is the InChIKey of cis-(1S,2R)-2-(4-tert-butylphenyl)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide?
The InChIKey is CXDDXIKKMMOBLW-WECDIVOHSA-N. The full InChI is InChI=1S/C23H27IN2O3/c1-23(2,3)16-8-6-15(7-9-16)17-12-18(17)22(27)26-25-13-14-10-19(24)21(29-5)20(11-14)28-4/h6-11,13,17-18H,12H2,1-5H3,(H,26,27)/b25-13+/t17-,18-/m0/s1.
What are the key properties of cis-(1S,2R)-2-(4-tert-butylphenyl)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide?
cis-(1S,2R)-2-(4-tert-butylphenyl)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide has a molecular weight of 506.38 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(4-tert-butylphenyl)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide is sourced from PubChem (CID 51667047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).