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

C22H25IN2O3 — CID 137195621

IUPACcis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
SMILESCOc1cc(C=NNC(=O)[C@@H]2C[C@@H]2c2ccc(C(C)(C)C)cc2)cc(I)c1O
InChIInChI=1S/C22H25IN2O3/c1-22(2,3)15-7-5-14(6-8-15)16-11-17(16)21(27)25-24-12-13-9-18(23)20(26)19(10-13)28-4/h5-10,12,16-17,26H,11H2,1-4H3,(H,25,27)/t16-,17-/m1/s1
InChIKeyIYQVPDMRIOLQMI-IAGOWNOFSA-N
MW492.36 g/mol
LogP4.56
Rot. Bonds5

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

cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide (PubChem CID 137195621) has the molecular formula C22H25IN2O3 and a molecular weight of 492.36 g/mol. Its IUPAC name is cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
PubChem CID137195621
Molecular FormulaC22H25IN2O3
Molecular Weight492.36 g/mol
Exact Mass492.09
IUPAC Namecis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
SMILESCOc1cc(C=NNC(=O)[C@@H]2C[C@@H]2c2ccc(C(C)(C)C)cc2)cc(I)c1O
InChIInChI=1S/C22H25IN2O3/c1-22(2,3)15-7-5-14(6-8-15)16-11-17(16)21(27)25-24-12-13-9-18(23)20(26)19(10-13)28-4/h5-10,12,16-17,26H,11H2,1-4H3,(H,25,27)/t16-,17-/m1/s1
InChIKeyIYQVPDMRIOLQMI-IAGOWNOFSA-N
XLogP4.56
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.36
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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

cis-(1S,2R)-2-(4-tert-butylphenyl)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 51667047
2-(4-tert-butylphenyl)-N-[(Z)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 6307555
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 5144254
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-[(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-[(E)-(3,4-diethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 35796949
cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(4-methylphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 51418117
4-[[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoate
CID 7259971
4-[(Z)-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoic acid
CID 7334331
cis-(1S,2R)-N-[(E)-(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
CID 136896457
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-(1R,2S)-2-(4-tert-butylphenyl)-N-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide (CID 137195621) is cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide is COc1cc(C=NNC(=O)[C@@H]2C[C@@H]2c2ccc(C(C)(C)C)cc2)cc(I)c1O.
What is the InChIKey of cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide?
The InChIKey is IYQVPDMRIOLQMI-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H25IN2O3/c1-22(2,3)15-7-5-14(6-8-15)16-11-17(16)21(27)25-24-12-13-9-18(23)20(26)19(10-13)28-4/h5-10,12,16-17,26H,11H2,1-4H3,(H,25,27)/t16-,17-/m1/s1.
What are the key properties of cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide?
cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide has a molecular weight of 492.36 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 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-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide is sourced from PubChem (CID 137195621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).