N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-pyrrol-1-ylethyl)benzamide

C28H30N4O2 — CID 46881981

IUPACN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-pyrrol-1-ylethyl)benzamide
SMILESO=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1CCn1cccc1
InChIInChI=1S/C28H30N4O2/c33-27(24-7-5-15-29-20-24)21-30-16-13-22-9-11-25(12-10-22)31-28(34)26-8-2-1-6-23(26)14-19-32-17-3-4-18-32/h1-12,15,17-18,20,27,30,33H,13-14,16,19,21H2,(H,31,34)/t27-/m0/s1
InChIKeyYFRSUTAFXANULP-MHZLTWQESA-N
MW454.57 g/mol
LogP4.24
Rot. Bonds11

About N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-pyrrol-1-ylethyl)benzamide

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-pyrrol-1-ylethyl)benzamide (PubChem CID 46881981) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-pyrrol-1-ylethyl)benzamide.

Molecular Properties

Compound NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-pyrrol-1-ylethyl)benzamide
PubChem CID46881981
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-pyrrol-1-ylethyl)benzamide
SMILESO=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1CCn1cccc1
InChIInChI=1S/C28H30N4O2/c33-27(24-7-5-15-29-20-24)21-30-16-13-22-9-11-25(12-10-22)31-28(34)26-8-2-1-6-23(26)14-19-32-17-3-4-18-32/h1-12,15,17-18,20,27,30,33H,13-14,16,19,21H2,(H,31,34)/t27-/m0/s1
InChIKeyYFRSUTAFXANULP-MHZLTWQESA-N
XLogP4.24
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-pyrrol-1-ylethyl)benzamide?
The IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-pyrrol-1-ylethyl)benzamide (CID 46881981) is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-pyrrol-1-ylethyl)benzamide.
What is the SMILES notation for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-pyrrol-1-ylethyl)benzamide?
The canonical SMILES for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-pyrrol-1-ylethyl)benzamide is O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1CCn1cccc1.
What is the InChIKey of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-pyrrol-1-ylethyl)benzamide?
The InChIKey is YFRSUTAFXANULP-MHZLTWQESA-N. The full InChI is InChI=1S/C28H30N4O2/c33-27(24-7-5-15-29-20-24)21-30-16-13-22-9-11-25(12-10-22)31-28(34)26-8-2-1-6-23(26)14-19-32-17-3-4-18-32/h1-12,15,17-18,20,27,30,33H,13-14,16,19,21H2,(H,31,34)/t27-/m0/s1.
What are the key properties of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-pyrrol-1-ylethyl)benzamide?
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-pyrrol-1-ylethyl)benzamide has a molecular weight of 454.57 g/mol, XLogP of 4.24, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-pyrrol-1-ylethyl)benzamide is sourced from PubChem (CID 46881981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).