N-[2-[(2-hydroxyphenyl)methylamino]ethyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide

C18H27N3O2 — CID 24845239

IUPACN-[2-[(2-hydroxyphenyl)methylamino]ethyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide
SMILESCC1(C)C=C(C(=O)NCCNCc2ccccc2O)C(C)(C)N1
InChIInChI=1S/C18H27N3O2/c1-17(2)11-14(18(3,4)21-17)16(23)20-10-9-19-12-13-7-5-6-8-15(13)22/h5-8,11,19,21-22H,9-10,12H2,1-4H3,(H,20,23)
InChIKeyYMXYGMCPLBITHQ-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.68
Rot. Bonds6

About N-[2-[(2-hydroxyphenyl)methylamino]ethyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide

N-[2-[(2-hydroxyphenyl)methylamino]ethyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide (PubChem CID 24845239) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is N-[2-[(2-hydroxyphenyl)methylamino]ethyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-hydroxyphenyl)methylamino]ethyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide
PubChem CID24845239
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC NameN-[2-[(2-hydroxyphenyl)methylamino]ethyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide
SMILESCC1(C)C=C(C(=O)NCCNCc2ccccc2O)C(C)(C)N1
InChIInChI=1S/C18H27N3O2/c1-17(2)11-14(18(3,4)21-17)16(23)20-10-9-19-12-13-7-5-6-8-15(13)22/h5-8,11,19,21-22H,9-10,12H2,1-4H3,(H,20,23)
InChIKeyYMXYGMCPLBITHQ-UHFFFAOYSA-N
XLogP1.68
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-hydroxyphenyl)methylamino]ethyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[2-[(2-hydroxyphenyl)methylamino]ethyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide (CID 24845239) is N-[2-[(2-hydroxyphenyl)methylamino]ethyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-[(2-hydroxyphenyl)methylamino]ethyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[2-[(2-hydroxyphenyl)methylamino]ethyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide is CC1(C)C=C(C(=O)NCCNCc2ccccc2O)C(C)(C)N1.
What is the InChIKey of N-[2-[(2-hydroxyphenyl)methylamino]ethyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide?
The InChIKey is YMXYGMCPLBITHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-17(2)11-14(18(3,4)21-17)16(23)20-10-9-19-12-13-7-5-6-8-15(13)22/h5-8,11,19,21-22H,9-10,12H2,1-4H3,(H,20,23).
What are the key properties of N-[2-[(2-hydroxyphenyl)methylamino]ethyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide?
N-[2-[(2-hydroxyphenyl)methylamino]ethyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide has a molecular weight of 317.43 g/mol, XLogP of 1.68, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-hydroxyphenyl)methylamino]ethyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 24845239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).