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

C25H25N5O2 — CID 46882030

IUPACN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(1H-imidazol-2-yl)benzamide
SMILESO=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1cccc(-c2ncc[nH]2)c1
InChIInChI=1S/C25H25N5O2/c31-23(21-5-2-11-26-16-21)17-27-12-10-18-6-8-22(9-7-18)30-25(32)20-4-1-3-19(15-20)24-28-13-14-29-24/h1-9,11,13-16,23,27,31H,10,12,17H2,(H,28,29)(H,30,32)/t23-/m0/s1
InChIKeyLMXFTCYGVHDWNT-QHCPKHFHSA-N
MW427.51 g/mol
LogP3.59
Rot. Bonds9

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

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(1H-imidazol-2-yl)benzamide (PubChem CID 46882030) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(1H-imidazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(1H-imidazol-2-yl)benzamide
PubChem CID46882030
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(1H-imidazol-2-yl)benzamide
SMILESO=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1cccc(-c2ncc[nH]2)c1
InChIInChI=1S/C25H25N5O2/c31-23(21-5-2-11-26-16-21)17-27-12-10-18-6-8-22(9-7-18)30-25(32)20-4-1-3-19(15-20)24-28-13-14-29-24/h1-9,11,13-16,23,27,31H,10,12,17H2,(H,28,29)(H,30,32)/t23-/m0/s1
InChIKeyLMXFTCYGVHDWNT-QHCPKHFHSA-N
XLogP3.59
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.59
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]-3-(1H-imidazol-2-yl)benzamide?
The IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(1H-imidazol-2-yl)benzamide (CID 46882030) is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(1H-imidazol-2-yl)benzamide.
What is the SMILES notation for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(1H-imidazol-2-yl)benzamide?
The canonical SMILES for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(1H-imidazol-2-yl)benzamide is O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1cccc(-c2ncc[nH]2)c1.
What is the InChIKey of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(1H-imidazol-2-yl)benzamide?
The InChIKey is LMXFTCYGVHDWNT-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25N5O2/c31-23(21-5-2-11-26-16-21)17-27-12-10-18-6-8-22(9-7-18)30-25(32)20-4-1-3-19(15-20)24-28-13-14-29-24/h1-9,11,13-16,23,27,31H,10,12,17H2,(H,28,29)(H,30,32)/t23-/m0/s1.
What are the key properties of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(1H-imidazol-2-yl)benzamide?
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(1H-imidazol-2-yl)benzamide has a molecular weight of 427.51 g/mol, XLogP of 3.59, 9 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]-3-(1H-imidazol-2-yl)benzamide is sourced from PubChem (CID 46882030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).