2-(4-tert-butylphenyl)-N-[(2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]cyclopropane-1-carboxamide

C23H28N2O3 — CID 3110299

IUPAC2-(4-tert-butylphenyl)-N-[(2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]cyclopropane-1-carboxamide
SMILESCc1cc(O)c(C)c(O)c1C=NNC(=O)C1CC1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H28N2O3/c1-13-10-20(26)14(2)21(27)19(13)12-24-25-22(28)18-11-17(18)15-6-8-16(9-7-15)23(3,4)5/h6-10,12,17-18,26-27H,11H2,1-5H3,(H,25,28)
InChIKeyHDMNIXXRQRLJST-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.27
Rot. Bonds4

About 2-(4-tert-butylphenyl)-N-[(2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]cyclopropane-1-carboxamide

2-(4-tert-butylphenyl)-N-[(2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]cyclopropane-1-carboxamide (PubChem CID 3110299) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-[(2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-[(2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]cyclopropane-1-carboxamide
PubChem CID3110299
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name2-(4-tert-butylphenyl)-N-[(2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]cyclopropane-1-carboxamide
SMILESCc1cc(O)c(C)c(O)c1C=NNC(=O)C1CC1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H28N2O3/c1-13-10-20(26)14(2)21(27)19(13)12-24-25-22(28)18-11-17(18)15-6-8-16(9-7-15)23(3,4)5/h6-10,12,17-18,26-27H,11H2,1-5H3,(H,25,28)
InChIKeyHDMNIXXRQRLJST-UHFFFAOYSA-N
XLogP4.27
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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

2-(4-tert-butylphenyl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 135647151
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
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 136695749
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]cyclopropane-1-carboxamide
CID 136861414
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
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
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-[(E)-(4-propan-2-ylphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 51664900
2-(4-tert-butylphenyl)-N-[(Z)-(2-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 6030425

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-[(2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]cyclopropane-1-carboxamide?
The IUPAC name of 2-(4-tert-butylphenyl)-N-[(2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]cyclopropane-1-carboxamide (CID 3110299) is 2-(4-tert-butylphenyl)-N-[(2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-N-[(2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]cyclopropane-1-carboxamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-[(2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]cyclopropane-1-carboxamide is Cc1cc(O)c(C)c(O)c1C=NNC(=O)C1CC1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-[(2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]cyclopropane-1-carboxamide?
The InChIKey is HDMNIXXRQRLJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-13-10-20(26)14(2)21(27)19(13)12-24-25-22(28)18-11-17(18)15-6-8-16(9-7-15)23(3,4)5/h6-10,12,17-18,26-27H,11H2,1-5H3,(H,25,28).
What are the key properties of 2-(4-tert-butylphenyl)-N-[(2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]cyclopropane-1-carboxamide?
2-(4-tert-butylphenyl)-N-[(2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]cyclopropane-1-carboxamide has a molecular weight of 380.49 g/mol, XLogP of 4.27, 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-[(2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]cyclopropane-1-carboxamide is sourced from PubChem (CID 3110299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).