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

C19H29N3O2 — CID 24845240

IUPACN-[3-[(2-hydroxyphenyl)methylamino]propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide
SMILESCC1(C)C=C(C(=O)NCCCNCc2ccccc2O)C(C)(C)N1
InChIInChI=1S/C19H29N3O2/c1-18(2)12-15(19(3,4)22-18)17(24)21-11-7-10-20-13-14-8-5-6-9-16(14)23/h5-6,8-9,12,20,22-23H,7,10-11,13H2,1-4H3,(H,21,24)
InChIKeyTXOPBDAHVJHDEN-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.07
Rot. Bonds7

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

N-[3-[(2-hydroxyphenyl)methylamino]propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide (PubChem CID 24845240) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is N-[3-[(2-hydroxyphenyl)methylamino]propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(2-hydroxyphenyl)methylamino]propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide
PubChem CID24845240
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC NameN-[3-[(2-hydroxyphenyl)methylamino]propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide
SMILESCC1(C)C=C(C(=O)NCCCNCc2ccccc2O)C(C)(C)N1
InChIInChI=1S/C19H29N3O2/c1-18(2)12-15(19(3,4)22-18)17(24)21-11-7-10-20-13-14-8-5-6-9-16(14)23/h5-6,8-9,12,20,22-23H,7,10-11,13H2,1-4H3,(H,21,24)
InChIKeyTXOPBDAHVJHDEN-UHFFFAOYSA-N
XLogP2.07
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.07
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-[3-[(2-hydroxyphenyl)methylamino]propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[3-[(2-hydroxyphenyl)methylamino]propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide (CID 24845240) is N-[3-[(2-hydroxyphenyl)methylamino]propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[3-[(2-hydroxyphenyl)methylamino]propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[3-[(2-hydroxyphenyl)methylamino]propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide is CC1(C)C=C(C(=O)NCCCNCc2ccccc2O)C(C)(C)N1.
What is the InChIKey of N-[3-[(2-hydroxyphenyl)methylamino]propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide?
The InChIKey is TXOPBDAHVJHDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-18(2)12-15(19(3,4)22-18)17(24)21-11-7-10-20-13-14-8-5-6-9-16(14)23/h5-6,8-9,12,20,22-23H,7,10-11,13H2,1-4H3,(H,21,24).
What are the key properties of N-[3-[(2-hydroxyphenyl)methylamino]propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide?
N-[3-[(2-hydroxyphenyl)methylamino]propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide has a molecular weight of 331.46 g/mol, XLogP of 2.07, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-hydroxyphenyl)methylamino]propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 24845240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).