N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-1H-benzimidazole-2-carboxamide

C23H23N5O2 — CID 46881750

IUPACN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-1H-benzimidazole-2-carboxamide
SMILESO=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H23N5O2/c29-21(17-4-3-12-24-14-17)15-25-13-11-16-7-9-18(10-8-16)26-23(30)22-27-19-5-1-2-6-20(19)28-22/h1-10,12,14,21,25,29H,11,13,15H2,(H,26,30)(H,27,28)/t21-/m0/s1
InChIKeyBJXHMWHTAMWFJD-NRFANRHFSA-N
MW401.47 g/mol
LogP3.08
Rot. Bonds8

About N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-1H-benzimidazole-2-carboxamide

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-1H-benzimidazole-2-carboxamide (PubChem CID 46881750) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-1H-benzimidazole-2-carboxamide
PubChem CID46881750
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-1H-benzimidazole-2-carboxamide
SMILESO=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H23N5O2/c29-21(17-4-3-12-24-14-17)15-25-13-11-16-7-9-18(10-8-16)26-23(30)22-27-19-5-1-2-6-20(19)28-22/h1-10,12,14,21,25,29H,11,13,15H2,(H,26,30)(H,27,28)/t21-/m0/s1
InChIKeyBJXHMWHTAMWFJD-NRFANRHFSA-N
XLogP3.08
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.08
H-Bond Donors ≤ 54
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]-1H-benzimidazole-2-carboxamide?
The IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-1H-benzimidazole-2-carboxamide (CID 46881750) is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-1H-benzimidazole-2-carboxamide?
The canonical SMILES for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-1H-benzimidazole-2-carboxamide is O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-1H-benzimidazole-2-carboxamide?
The InChIKey is BJXHMWHTAMWFJD-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23N5O2/c29-21(17-4-3-12-24-14-17)15-25-13-11-16-7-9-18(10-8-16)26-23(30)22-27-19-5-1-2-6-20(19)28-22/h1-10,12,14,21,25,29H,11,13,15H2,(H,26,30)(H,27,28)/t21-/m0/s1.
What are the key properties of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-1H-benzimidazole-2-carboxamide?
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-1H-benzimidazole-2-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 3.08, 8 rotatable bonds, 4 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]-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 46881750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).