4-[(3R)-3-[bis(2-hydroxy-2-pyridin-2-ylethyl)amino]butyl]benzamide

C25H30N4O3 — CID 22841281

IUPAC4-[(3R)-3-[bis(2-hydroxy-2-pyridin-2-ylethyl)amino]butyl]benzamide
SMILESC[C@H](CCc1ccc(C(N)=O)cc1)N(CC(O)c1ccccn1)CC(O)c1ccccn1
InChIInChI=1S/C25H30N4O3/c1-18(8-9-19-10-12-20(13-11-19)25(26)32)29(16-23(30)21-6-2-4-14-27-21)17-24(31)22-7-3-5-15-28-22/h2-7,10-15,18,23-24,30-31H,8-9,16-17H2,1H3,(H2,26,32)/t18-,23?,24?/m1/s1
InChIKeyGFLLKHDEHZNVKQ-WZFBRQLOSA-N
MW434.54 g/mol
LogP2.67
Rot. Bonds11

About 4-[(3R)-3-[bis(2-hydroxy-2-pyridin-2-ylethyl)amino]butyl]benzamide

4-[(3R)-3-[bis(2-hydroxy-2-pyridin-2-ylethyl)amino]butyl]benzamide (PubChem CID 22841281) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[(3R)-3-[bis(2-hydroxy-2-pyridin-2-ylethyl)amino]butyl]benzamide.

Molecular Properties

Compound Name4-[(3R)-3-[bis(2-hydroxy-2-pyridin-2-ylethyl)amino]butyl]benzamide
PubChem CID22841281
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name4-[(3R)-3-[bis(2-hydroxy-2-pyridin-2-ylethyl)amino]butyl]benzamide
SMILESC[C@H](CCc1ccc(C(N)=O)cc1)N(CC(O)c1ccccn1)CC(O)c1ccccn1
InChIInChI=1S/C25H30N4O3/c1-18(8-9-19-10-12-20(13-11-19)25(26)32)29(16-23(30)21-6-2-4-14-27-21)17-24(31)22-7-3-5-15-28-22/h2-7,10-15,18,23-24,30-31H,8-9,16-17H2,1H3,(H2,26,32)/t18-,23?,24?/m1/s1
InChIKeyGFLLKHDEHZNVKQ-WZFBRQLOSA-N
XLogP2.67
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[bis(2-hydroxy-2-pyridin-2-ylethyl)amino]butyl]benzamide?
The IUPAC name of 4-[(3R)-3-[bis(2-hydroxy-2-pyridin-2-ylethyl)amino]butyl]benzamide (CID 22841281) is 4-[(3R)-3-[bis(2-hydroxy-2-pyridin-2-ylethyl)amino]butyl]benzamide.
What is the SMILES notation for 4-[(3R)-3-[bis(2-hydroxy-2-pyridin-2-ylethyl)amino]butyl]benzamide?
The canonical SMILES for 4-[(3R)-3-[bis(2-hydroxy-2-pyridin-2-ylethyl)amino]butyl]benzamide is C[C@H](CCc1ccc(C(N)=O)cc1)N(CC(O)c1ccccn1)CC(O)c1ccccn1.
What is the InChIKey of 4-[(3R)-3-[bis(2-hydroxy-2-pyridin-2-ylethyl)amino]butyl]benzamide?
The InChIKey is GFLLKHDEHZNVKQ-WZFBRQLOSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-18(8-9-19-10-12-20(13-11-19)25(26)32)29(16-23(30)21-6-2-4-14-27-21)17-24(31)22-7-3-5-15-28-22/h2-7,10-15,18,23-24,30-31H,8-9,16-17H2,1H3,(H2,26,32)/t18-,23?,24?/m1/s1.
What are the key properties of 4-[(3R)-3-[bis(2-hydroxy-2-pyridin-2-ylethyl)amino]butyl]benzamide?
4-[(3R)-3-[bis(2-hydroxy-2-pyridin-2-ylethyl)amino]butyl]benzamide has a molecular weight of 434.54 g/mol, XLogP of 2.67, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[bis(2-hydroxy-2-pyridin-2-ylethyl)amino]butyl]benzamide is sourced from PubChem (CID 22841281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).