trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]cyclopropane-1-carboxamide

C25H33N3O2 — CID 136861414

IUPACtrans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]cyclopropane-1-carboxamide
SMILESCCN(CC)c1ccc(/C=N\NC(=O)[C@@H]2C[C@H]2c2ccc(C(C)(C)C)cc2)c(O)c1
InChIInChI=1S/C25H33N3O2/c1-6-28(7-2)20-13-10-18(23(29)14-20)16-26-27-24(30)22-15-21(22)17-8-11-19(12-9-17)25(3,4)5/h8-14,16,21-22,29H,6-7,15H2,1-5H3,(H,27,30)/b26-16-/t21-,22+/m0/s1
InChIKeyRCKWFNJQZHICRV-ZEPGLHQBSA-N
MW407.56 g/mol
LogP4.79
Rot. Bonds7

About trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]cyclopropane-1-carboxamide

trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]cyclopropane-1-carboxamide (PubChem CID 136861414) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]cyclopropane-1-carboxamide
PubChem CID136861414
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Nametrans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]cyclopropane-1-carboxamide
SMILESCCN(CC)c1ccc(/C=N\NC(=O)[C@@H]2C[C@H]2c2ccc(C(C)(C)C)cc2)c(O)c1
InChIInChI=1S/C25H33N3O2/c1-6-28(7-2)20-13-10-18(23(29)14-20)16-26-27-24(30)22-15-21(22)17-8-11-19(12-9-17)25(3,4)5/h8-14,16,21-22,29H,6-7,15H2,1-5H3,(H,27,30)/b26-16-/t21-,22+/m0/s1
InChIKeyRCKWFNJQZHICRV-ZEPGLHQBSA-N
XLogP4.79
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

trans-(1S,2S)-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 1223205
cis-(1S,2R)-N-[(E)-(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
CID 136896457
2-(4-tert-butylphenyl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 135647151
2-(4-tert-butylphenyl)-N-[(Z)-(2-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 6030425
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 40531830
2-(4-tert-butylphenoxy)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
CID 136766572
2-(4-tert-butylphenyl)-N-[(2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 3110299
N-[[4-(diethylamino)phenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 3759545
(4S)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-oxo-1,4-dihydropyrazole-4-carboxamide
CID 136886787
4-tert-butyl-N-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]benzamide
CID 135503184
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(3-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 5411900
trans-(1R,2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 135688132

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]cyclopropane-1-carboxamide (CID 136861414) is trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]cyclopropane-1-carboxamide is CCN(CC)c1ccc(/C=N\NC(=O)[C@@H]2C[C@H]2c2ccc(C(C)(C)C)cc2)c(O)c1.
What is the InChIKey of trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]cyclopropane-1-carboxamide?
The InChIKey is RCKWFNJQZHICRV-ZEPGLHQBSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-6-28(7-2)20-13-10-18(23(29)14-20)16-26-27-24(30)22-15-21(22)17-8-11-19(12-9-17)25(3,4)5/h8-14,16,21-22,29H,6-7,15H2,1-5H3,(H,27,30)/b26-16-/t21-,22+/m0/s1.
What are the key properties of trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]cyclopropane-1-carboxamide has a molecular weight of 407.56 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]cyclopropane-1-carboxamide is sourced from PubChem (CID 136861414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).