2-(4-tert-butylphenyl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]cyclopropane-1-carboxamide

C21H24N2O3 — CID 135647151

IUPAC2-(4-tert-butylphenyl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]cyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc(C2CC2C(=O)N/N=C\c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C21H24N2O3/c1-21(2,3)15-7-5-14(6-8-15)16-11-17(16)20(26)23-22-12-13-4-9-18(24)19(25)10-13/h4-10,12,16-17,24-25H,11H2,1-3H3,(H,23,26)/b22-12-
InChIKeyYSMQCTMMMJDQNV-UUYOSTAYSA-N
MW352.43 g/mol
LogP3.65
Rot. Bonds4

About 2-(4-tert-butylphenyl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]cyclopropane-1-carboxamide

2-(4-tert-butylphenyl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]cyclopropane-1-carboxamide (PubChem CID 135647151) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]cyclopropane-1-carboxamide
PubChem CID135647151
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name2-(4-tert-butylphenyl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]cyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc(C2CC2C(=O)N/N=C\c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C21H24N2O3/c1-21(2,3)15-7-5-14(6-8-15)16-11-17(16)20(26)23-22-12-13-4-9-18(24)19(25)10-13/h4-10,12,16-17,24-25H,11H2,1-3H3,(H,23,26)/b22-12-
InChIKeyYSMQCTMMMJDQNV-UUYOSTAYSA-N
XLogP3.65
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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)-N-[(E)-(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
CID 136896457
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
cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 35796949
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 6968783
2-(4-tert-butylphenyl)-N-[(2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 3110299
cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 137195621
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 135472421

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]cyclopropane-1-carboxamide?
The IUPAC name of 2-(4-tert-butylphenyl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]cyclopropane-1-carboxamide (CID 135647151) is 2-(4-tert-butylphenyl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]cyclopropane-1-carboxamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]cyclopropane-1-carboxamide is CC(C)(C)c1ccc(C2CC2C(=O)N/N=C\c2ccc(O)c(O)c2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]cyclopropane-1-carboxamide?
The InChIKey is YSMQCTMMMJDQNV-UUYOSTAYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-21(2,3)15-7-5-14(6-8-15)16-11-17(16)20(26)23-22-12-13-4-9-18(24)19(25)10-13/h4-10,12,16-17,24-25H,11H2,1-3H3,(H,23,26)/b22-12-.
What are the key properties of 2-(4-tert-butylphenyl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]cyclopropane-1-carboxamide?
2-(4-tert-butylphenyl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]cyclopropane-1-carboxamide has a molecular weight of 352.43 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]cyclopropane-1-carboxamide is sourced from PubChem (CID 135647151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).