trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]cyclopropane-1-carboxamide

C26H28N2O2 — CID 7332037

IUPACtrans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]cyclopropane-1-carboxamide
SMILESCOc1ccc2ccccc2c1/C=N/NC(=O)[C@@H]1C[C@H]1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H28N2O2/c1-26(2,3)19-12-9-18(10-13-19)21-15-22(21)25(29)28-27-16-23-20-8-6-5-7-17(20)11-14-24(23)30-4/h5-14,16,21-22H,15H2,1-4H3,(H,28,29)/b27-16+/t21-,22+/m0/s1
InChIKeyIIBUWZNCIKUHBQ-TVSFNBRFSA-N
MW400.52 g/mol
LogP5.40
Rot. Bonds5

About trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]cyclopropane-1-carboxamide

trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]cyclopropane-1-carboxamide (PubChem CID 7332037) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]cyclopropane-1-carboxamide
PubChem CID7332037
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Nametrans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]cyclopropane-1-carboxamide
SMILESCOc1ccc2ccccc2c1/C=N/NC(=O)[C@@H]1C[C@H]1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H28N2O2/c1-26(2,3)19-12-9-18(10-13-19)21-15-22(21)25(29)28-27-16-23-20-8-6-5-7-17(20)11-14-24(23)30-4/h5-14,16,21-22H,15H2,1-4H3,(H,28,29)/b27-16+/t21-,22+/m0/s1
InChIKeyIIBUWZNCIKUHBQ-TVSFNBRFSA-N
XLogP5.40
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)-2-(4-tert-butylphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 6968783
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 136695749
N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 3095682
2-(4-tert-butylphenyl)-N-[(Z)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 6307555
cis-(1S,2R)-2-(4-tert-butylphenyl)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 51667047
(1S,2R)-N-[(Z)-anthracen-9-ylmethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40553633
cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 35796949
cis-(1S,2R)-2-(4-tert-butylphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]cyclopropane-1-carboxamide
CID 135766218
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-1H-indol-3-ylmethylideneamino]cyclopropane-1-carboxamide
CID 136774398
2-(4-tert-butylphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]cyclopropane-1-carboxamide
CID 135684745
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]cyclopropane-1-carboxamide
CID 135766222
2-(4-tert-butylphenyl)-N-[(Z)-(2-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 6030425

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]cyclopropane-1-carboxamide (CID 7332037) is trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]cyclopropane-1-carboxamide is COc1ccc2ccccc2c1/C=N/NC(=O)[C@@H]1C[C@H]1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]cyclopropane-1-carboxamide?
The InChIKey is IIBUWZNCIKUHBQ-TVSFNBRFSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-26(2,3)19-12-9-18(10-13-19)21-15-22(21)25(29)28-27-16-23-20-8-6-5-7-17(20)11-14-24(23)30-4/h5-14,16,21-22H,15H2,1-4H3,(H,28,29)/b27-16+/t21-,22+/m0/s1.
What are the key properties of trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]cyclopropane-1-carboxamide has a molecular weight of 400.52 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]cyclopropane-1-carboxamide is sourced from PubChem (CID 7332037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).