2-(5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide

C18H23N3O2 — CID 6888052

IUPAC2-(5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide
SMILESCc1ccc(C(C)C)c(OCC(=O)N/N=C/c2cccn2C)c1
InChIInChI=1S/C18H23N3O2/c1-13(2)16-8-7-14(3)10-17(16)23-12-18(22)20-19-11-15-6-5-9-21(15)4/h5-11,13H,12H2,1-4H3,(H,20,22)/b19-11+
InChIKeyCGTVHIWJSSLQQV-YBFXNURJSA-N
MW313.40 g/mol
LogP2.99
Rot. Bonds6

About 2-(5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide

2-(5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide (PubChem CID 6888052) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-(5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide
PubChem CID6888052
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name2-(5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide
SMILESCc1ccc(C(C)C)c(OCC(=O)N/N=C/c2cccn2C)c1
InChIInChI=1S/C18H23N3O2/c1-13(2)16-8-7-14(3)10-17(16)23-12-18(22)20-19-11-15-6-5-9-21(15)4/h5-11,13H,12H2,1-4H3,(H,20,22)/b19-11+
InChIKeyCGTVHIWJSSLQQV-YBFXNURJSA-N
XLogP2.99
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-(5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide (CID 6888052) is 2-(5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide is Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2cccn2C)c1.
What is the InChIKey of 2-(5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide?
The InChIKey is CGTVHIWJSSLQQV-YBFXNURJSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-13(2)16-8-7-14(3)10-17(16)23-12-18(22)20-19-11-15-6-5-9-21(15)4/h5-11,13H,12H2,1-4H3,(H,20,22)/b19-11+.
What are the key properties of 2-(5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide?
2-(5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide has a molecular weight of 313.40 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 6888052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).