2,2,5,5-tetramethyl-N-[2-[[2-(4-methyl-2-prop-2-enylphenoxy)acetyl]amino]ethyl]-1H-pyrrole-3-carboxamide

C23H33N3O3 — CID 14306925

IUPAC2,2,5,5-tetramethyl-N-[2-[[2-(4-methyl-2-prop-2-enylphenoxy)acetyl]amino]ethyl]-1H-pyrrole-3-carboxamide
SMILESC=CCc1cc(C)ccc1OCC(=O)NCCNC(=O)C1=CC(C)(C)NC1(C)C
InChIInChI=1S/C23H33N3O3/c1-7-8-17-13-16(2)9-10-19(17)29-15-20(27)24-11-12-25-21(28)18-14-22(3,4)26-23(18,5)6/h7,9-10,13-14,26H,1,8,11-12,15H2,2-6H3,(H,24,27)(H,25,28)
InChIKeyKLOZRSYXWBUCLH-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.42
Rot. Bonds9

About 2,2,5,5-tetramethyl-N-[2-[[2-(4-methyl-2-prop-2-enylphenoxy)acetyl]amino]ethyl]-1H-pyrrole-3-carboxamide

2,2,5,5-tetramethyl-N-[2-[[2-(4-methyl-2-prop-2-enylphenoxy)acetyl]amino]ethyl]-1H-pyrrole-3-carboxamide (PubChem CID 14306925) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2,2,5,5-tetramethyl-N-[2-[[2-(4-methyl-2-prop-2-enylphenoxy)acetyl]amino]ethyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,2,5,5-tetramethyl-N-[2-[[2-(4-methyl-2-prop-2-enylphenoxy)acetyl]amino]ethyl]-1H-pyrrole-3-carboxamide
PubChem CID14306925
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name2,2,5,5-tetramethyl-N-[2-[[2-(4-methyl-2-prop-2-enylphenoxy)acetyl]amino]ethyl]-1H-pyrrole-3-carboxamide
SMILESC=CCc1cc(C)ccc1OCC(=O)NCCNC(=O)C1=CC(C)(C)NC1(C)C
InChIInChI=1S/C23H33N3O3/c1-7-8-17-13-16(2)9-10-19(17)29-15-20(27)24-11-12-25-21(28)18-14-22(3,4)26-23(18,5)6/h7,9-10,13-14,26H,1,8,11-12,15H2,2-6H3,(H,24,27)(H,25,28)
InChIKeyKLOZRSYXWBUCLH-UHFFFAOYSA-N
XLogP2.42
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,5,5-tetramethyl-N-[2-[[2-(4-methyl-2-prop-2-enylphenoxy)acetyl]amino]ethyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 2,2,5,5-tetramethyl-N-[2-[[2-(4-methyl-2-prop-2-enylphenoxy)acetyl]amino]ethyl]-1H-pyrrole-3-carboxamide (CID 14306925) is 2,2,5,5-tetramethyl-N-[2-[[2-(4-methyl-2-prop-2-enylphenoxy)acetyl]amino]ethyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2,2,5,5-tetramethyl-N-[2-[[2-(4-methyl-2-prop-2-enylphenoxy)acetyl]amino]ethyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2,2,5,5-tetramethyl-N-[2-[[2-(4-methyl-2-prop-2-enylphenoxy)acetyl]amino]ethyl]-1H-pyrrole-3-carboxamide is C=CCc1cc(C)ccc1OCC(=O)NCCNC(=O)C1=CC(C)(C)NC1(C)C.
What is the InChIKey of 2,2,5,5-tetramethyl-N-[2-[[2-(4-methyl-2-prop-2-enylphenoxy)acetyl]amino]ethyl]-1H-pyrrole-3-carboxamide?
The InChIKey is KLOZRSYXWBUCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-7-8-17-13-16(2)9-10-19(17)29-15-20(27)24-11-12-25-21(28)18-14-22(3,4)26-23(18,5)6/h7,9-10,13-14,26H,1,8,11-12,15H2,2-6H3,(H,24,27)(H,25,28).
What are the key properties of 2,2,5,5-tetramethyl-N-[2-[[2-(4-methyl-2-prop-2-enylphenoxy)acetyl]amino]ethyl]-1H-pyrrole-3-carboxamide?
2,2,5,5-tetramethyl-N-[2-[[2-(4-methyl-2-prop-2-enylphenoxy)acetyl]amino]ethyl]-1H-pyrrole-3-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 2.42, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,5-tetramethyl-N-[2-[[2-(4-methyl-2-prop-2-enylphenoxy)acetyl]amino]ethyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 14306925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).