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

C28H33N3O2 — CID 46881938

IUPAC2-cyclohexyl-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide
SMILESO=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1C1CCCCC1
InChIInChI=1S/C28H33N3O2/c32-27(23-9-6-17-29-19-23)20-30-18-16-21-12-14-24(15-13-21)31-28(33)26-11-5-4-10-25(26)22-7-2-1-3-8-22/h4-6,9-15,17,19,22,27,30,32H,1-3,7-8,16,18,20H2,(H,31,33)/t27-/m0/s1
InChIKeySKDPANZPMURFFE-MHZLTWQESA-N
MW443.59 g/mol
LogP5.25
Rot. Bonds9

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

2-cyclohexyl-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide (PubChem CID 46881938) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-cyclohexyl-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide.

Molecular Properties

Compound Name2-cyclohexyl-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide
PubChem CID46881938
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name2-cyclohexyl-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide
SMILESO=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1C1CCCCC1
InChIInChI=1S/C28H33N3O2/c32-27(23-9-6-17-29-19-23)20-30-18-16-21-12-14-24(15-13-21)31-28(33)26-11-5-4-10-25(26)22-7-2-1-3-8-22/h4-6,9-15,17,19,22,27,30,32H,1-3,7-8,16,18,20H2,(H,31,33)/t27-/m0/s1
InChIKeySKDPANZPMURFFE-MHZLTWQESA-N
XLogP5.25
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-cyclohexyl-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide?
The IUPAC name of 2-cyclohexyl-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide (CID 46881938) is 2-cyclohexyl-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide.
What is the SMILES notation for 2-cyclohexyl-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide?
The canonical SMILES for 2-cyclohexyl-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide is O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide?
The InChIKey is SKDPANZPMURFFE-MHZLTWQESA-N. The full InChI is InChI=1S/C28H33N3O2/c32-27(23-9-6-17-29-19-23)20-30-18-16-21-12-14-24(15-13-21)31-28(33)26-11-5-4-10-25(26)22-7-2-1-3-8-22/h4-6,9-15,17,19,22,27,30,32H,1-3,7-8,16,18,20H2,(H,31,33)/t27-/m0/s1.
What are the key properties of 2-cyclohexyl-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide?
2-cyclohexyl-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide has a molecular weight of 443.59 g/mol, XLogP of 5.25, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide is sourced from PubChem (CID 46881938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).