4-bromo-N-[(E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethylideneamino]-1H-pyrrole-2-carboxamide

C19H23BrN4O2 — CID 135839877

IUPAC4-bromo-N-[(E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethylideneamino]-1H-pyrrole-2-carboxamide
SMILESC/C(=N\NC(=O)c1cc(Br)c[nH]1)c1ccc(O)c(CN2CCCCC2)c1
InChIInChI=1S/C19H23BrN4O2/c1-13(22-23-19(26)17-10-16(20)11-21-17)14-5-6-18(25)15(9-14)12-24-7-3-2-4-8-24/h5-6,9-11,21,25H,2-4,7-8,12H2,1H3,(H,23,26)/b22-13+
InChIKeyRFVRIGNCMZIOLL-LPYMAVHISA-N
MW419.32 g/mol
LogP3.62
Rot. Bonds5

About 4-bromo-N-[(E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethylideneamino]-1H-pyrrole-2-carboxamide

4-bromo-N-[(E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethylideneamino]-1H-pyrrole-2-carboxamide (PubChem CID 135839877) has the molecular formula C19H23BrN4O2 and a molecular weight of 419.32 g/mol. Its IUPAC name is 4-bromo-N-[(E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethylideneamino]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethylideneamino]-1H-pyrrole-2-carboxamide
PubChem CID135839877
Molecular FormulaC19H23BrN4O2
Molecular Weight419.32 g/mol
Exact Mass418.10
IUPAC Name4-bromo-N-[(E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethylideneamino]-1H-pyrrole-2-carboxamide
SMILESC/C(=N\NC(=O)c1cc(Br)c[nH]1)c1ccc(O)c(CN2CCCCC2)c1
InChIInChI=1S/C19H23BrN4O2/c1-13(22-23-19(26)17-10-16(20)11-21-17)14-5-6-18(25)15(9-14)12-24-7-3-2-4-8-24/h5-6,9-11,21,25H,2-4,7-8,12H2,1H3,(H,23,26)/b22-13+
InChIKeyRFVRIGNCMZIOLL-LPYMAVHISA-N
XLogP3.62
TPSA80.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 8982702
4-[(E)-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]but-2-en-2-yl]-2-(piperidin-1-ylmethyl)phenol
CID 46240602
2-(2-cyanophenoxy)-N-[(E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethylideneamino]acetamide
CID 135571814
4-[(Z)-3-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]but-2-en-2-yl]-2-(pyrrolidin-1-ylmethyl)phenol
CID 46241970
methyl N-[(Z)-1-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]ethylideneamino]carbamate
CID 9075342
4-bromo-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 135846609
4-[(E)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ylmethyl)phenol
CID 135588191
4-bromo-N-[(Z)-1-(2-chlorophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 8982528
4-bromo-N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 8982536
N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176977
4-bromo-N-[(Z)-1-thiophen-2-ylethylideneamino]-1H-pyrrole-2-carboxamide
CID 8982662
N-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 12883574

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethylideneamino]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[(E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethylideneamino]-1H-pyrrole-2-carboxamide (CID 135839877) is 4-bromo-N-[(E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethylideneamino]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethylideneamino]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethylideneamino]-1H-pyrrole-2-carboxamide is C/C(=N\NC(=O)c1cc(Br)c[nH]1)c1ccc(O)c(CN2CCCCC2)c1.
What is the InChIKey of 4-bromo-N-[(E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethylideneamino]-1H-pyrrole-2-carboxamide?
The InChIKey is RFVRIGNCMZIOLL-LPYMAVHISA-N. The full InChI is InChI=1S/C19H23BrN4O2/c1-13(22-23-19(26)17-10-16(20)11-21-17)14-5-6-18(25)15(9-14)12-24-7-3-2-4-8-24/h5-6,9-11,21,25H,2-4,7-8,12H2,1H3,(H,23,26)/b22-13+.
What are the key properties of 4-bromo-N-[(E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethylideneamino]-1H-pyrrole-2-carboxamide?
4-bromo-N-[(E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethylideneamino]-1H-pyrrole-2-carboxamide has a molecular weight of 419.32 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethylideneamino]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 135839877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).