2-(4-tert-butylphenoxy)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide

C22H25N3O2 — CID 135805050

IUPAC2-(4-tert-butylphenoxy)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide
SMILESCC(Oc1ccc(C(C)(C)C)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C22H25N3O2/c1-15(27-18-11-9-17(10-12-18)22(2,3)4)21(26)25-24-14-16-13-23-20-8-6-5-7-19(16)20/h5-15,23H,1-4H3,(H,25,26)/b24-14+
InChIKeyMJFZMYDHRAOPQS-ZVHZXABRSA-N
MW363.46 g/mol
LogP4.38
Rot. Bonds5

About 2-(4-tert-butylphenoxy)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide

2-(4-tert-butylphenoxy)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide (PubChem CID 135805050) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide
PubChem CID135805050
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name2-(4-tert-butylphenoxy)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide
SMILESCC(Oc1ccc(C(C)(C)C)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C22H25N3O2/c1-15(27-18-11-9-17(10-12-18)22(2,3)4)21(26)25-24-14-16-13-23-20-8-6-5-7-19(16)20/h5-15,23H,1-4H3,(H,25,26)/b24-14+
InChIKeyMJFZMYDHRAOPQS-ZVHZXABRSA-N
XLogP4.38
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.38
H-Bond Donors ≤ 52
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

(2S)-2-(4-chloro-3-methylphenoxy)-N-(1H-indol-3-ylmethylideneamino)propanamide
CID 137206859
(2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-1H-indol-3-ylmethylideneamino]propanamide
CID 136672401
2-(4-chloro-2-methylphenoxy)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide
CID 135606908
N-(1H-indol-3-ylmethylideneamino)benzamide
CID 678357
N-(1H-indol-3-ylmethylideneamino)-2-propan-2-yloxybenzamide
CID 5001701
(2S)-2-(2,6-dimethylanilino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide
CID 135827906
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-1H-indol-3-ylmethylideneamino]cyclopropane-1-carboxamide
CID 136774398
cis-(1S,2R)-2-(4-tert-butylphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]cyclopropane-1-carboxamide
CID 135766218
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
N-(1H-indol-3-ylmethylideneamino)-N'-[(E)-1H-indol-3-ylmethylideneamino]oxamide
CID 135810504
(2S)-2-hydroxy-N-[(E)-1H-indol-3-ylmethylideneamino]-2-phenylpropanamide
CID 135764391

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide?
The IUPAC name of 2-(4-tert-butylphenoxy)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide (CID 135805050) is 2-(4-tert-butylphenoxy)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide?
The canonical SMILES for 2-(4-tert-butylphenoxy)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide is CC(Oc1ccc(C(C)(C)C)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12.
What is the InChIKey of 2-(4-tert-butylphenoxy)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide?
The InChIKey is MJFZMYDHRAOPQS-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-15(27-18-11-9-17(10-12-18)22(2,3)4)21(26)25-24-14-16-13-23-20-8-6-5-7-19(16)20/h5-15,23H,1-4H3,(H,25,26)/b24-14+.
What are the key properties of 2-(4-tert-butylphenoxy)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide?
2-(4-tert-butylphenoxy)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide has a molecular weight of 363.46 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide is sourced from PubChem (CID 135805050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).