N-[4-[3-hydroxy-2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]-1H-pyrrole-2-carboxamide

C23H27N3O4 — CID 22634914

IUPACN-[4-[3-hydroxy-2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1ccc(CC(CO)NCC(O)COc2ccccc2)cc1)c1ccc[nH]1
InChIInChI=1S/C23H27N3O4/c27-15-19(25-14-20(28)16-30-21-5-2-1-3-6-21)13-17-8-10-18(11-9-17)26-23(29)22-7-4-12-24-22/h1-12,19-20,24-25,27-28H,13-16H2,(H,26,29)
InChIKeyTWKAAWZPHFDZJJ-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.20
Rot. Bonds11

About N-[4-[3-hydroxy-2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]-1H-pyrrole-2-carboxamide

N-[4-[3-hydroxy-2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]-1H-pyrrole-2-carboxamide (PubChem CID 22634914) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[4-[3-hydroxy-2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3-hydroxy-2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]-1H-pyrrole-2-carboxamide
PubChem CID22634914
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC NameN-[4-[3-hydroxy-2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1ccc(CC(CO)NCC(O)COc2ccccc2)cc1)c1ccc[nH]1
InChIInChI=1S/C23H27N3O4/c27-15-19(25-14-20(28)16-30-21-5-2-1-3-6-21)13-17-8-10-18(11-9-17)26-23(29)22-7-4-12-24-22/h1-12,19-20,24-25,27-28H,13-16H2,(H,26,29)
InChIKeyTWKAAWZPHFDZJJ-UHFFFAOYSA-N
XLogP2.20
TPSA106.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-hydroxy-2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[4-[3-hydroxy-2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]-1H-pyrrole-2-carboxamide (CID 22634914) is N-[4-[3-hydroxy-2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[4-[3-hydroxy-2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[4-[3-hydroxy-2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]-1H-pyrrole-2-carboxamide is O=C(Nc1ccc(CC(CO)NCC(O)COc2ccccc2)cc1)c1ccc[nH]1.
What is the InChIKey of N-[4-[3-hydroxy-2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]-1H-pyrrole-2-carboxamide?
The InChIKey is TWKAAWZPHFDZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c27-15-19(25-14-20(28)16-30-21-5-2-1-3-6-21)13-17-8-10-18(11-9-17)26-23(29)22-7-4-12-24-22/h1-12,19-20,24-25,27-28H,13-16H2,(H,26,29).
What are the key properties of N-[4-[3-hydroxy-2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]-1H-pyrrole-2-carboxamide?
N-[4-[3-hydroxy-2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]-1H-pyrrole-2-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 2.20, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-hydroxy-2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 22634914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).