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

C29H27N5O2 — CID 46881983

IUPAC2-(1H-benzimidazol-2-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide
SMILESO=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C29H27N5O2/c35-27(21-6-5-16-30-18-21)19-31-17-15-20-11-13-22(14-12-20)32-29(36)24-8-2-1-7-23(24)28-33-25-9-3-4-10-26(25)34-28/h1-14,16,18,27,31,35H,15,17,19H2,(H,32,36)(H,33,34)/t27-/m0/s1
InChIKeyPULBQTCEWMDDKC-MHZLTWQESA-N
MW477.57 g/mol
LogP4.74
Rot. Bonds9

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

2-(1H-benzimidazol-2-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide (PubChem CID 46881983) has the molecular formula C29H27N5O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide
PubChem CID46881983
Molecular FormulaC29H27N5O2
Molecular Weight477.57 g/mol
Exact Mass477.22
IUPAC Name2-(1H-benzimidazol-2-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide
SMILESO=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C29H27N5O2/c35-27(21-6-5-16-30-18-21)19-31-17-15-20-11-13-22(14-12-20)32-29(36)24-8-2-1-7-23(24)28-33-25-9-3-4-10-26(25)34-28/h1-14,16,18,27,31,35H,15,17,19H2,(H,32,36)(H,33,34)/t27-/m0/s1
InChIKeyPULBQTCEWMDDKC-MHZLTWQESA-N
XLogP4.74
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.74
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 2-(1H-benzimidazol-2-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide (CID 46881983) is 2-(1H-benzimidazol-2-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide is O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1-c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide?
The InChIKey is PULBQTCEWMDDKC-MHZLTWQESA-N. The full InChI is InChI=1S/C29H27N5O2/c35-27(21-6-5-16-30-18-21)19-31-17-15-20-11-13-22(14-12-20)32-29(36)24-8-2-1-7-23(24)28-33-25-9-3-4-10-26(25)34-28/h1-14,16,18,27,31,35H,15,17,19H2,(H,32,36)(H,33,34)/t27-/m0/s1.
What are the key properties of 2-(1H-benzimidazol-2-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide?
2-(1H-benzimidazol-2-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide has a molecular weight of 477.57 g/mol, XLogP of 4.74, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide is sourced from PubChem (CID 46881983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).