4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide

C26H30ClN3O2 — CID 123722486

IUPAC4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide
SMILESCCC(Cc1ccc(C(=O)N(C)Cc2cccnc2)cc1)NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C26H30ClN3O2/c1-3-24(29-17-25(31)22-7-4-8-23(27)15-22)14-19-9-11-21(12-10-19)26(32)30(2)18-20-6-5-13-28-16-20/h4-13,15-16,24-25,29,31H,3,14,17-18H2,1-2H3
InChIKeyFOUVRPLPLDIUHL-UHFFFAOYSA-N
MW452.00 g/mol
LogP4.65
Rot. Bonds10

About 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide

4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 123722486) has the molecular formula C26H30ClN3O2 and a molecular weight of 452.00 g/mol. Its IUPAC name is 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide
PubChem CID123722486
Molecular FormulaC26H30ClN3O2
Molecular Weight452.00 g/mol
Exact Mass451.20
IUPAC Name4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide
SMILESCCC(Cc1ccc(C(=O)N(C)Cc2cccnc2)cc1)NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C26H30ClN3O2/c1-3-24(29-17-25(31)22-7-4-8-23(27)15-22)14-19-9-11-21(12-10-19)26(32)30(2)18-20-6-5-13-28-16-20/h4-13,15-16,24-25,29,31H,3,14,17-18H2,1-2H3
InChIKeyFOUVRPLPLDIUHL-UHFFFAOYSA-N
XLogP4.65
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2S)-2-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]butyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide
CID 139419230
4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 123984244
3-chloro-4-iodo-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 103734687
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]benzamide
CID 18628146
4-(methoxymethyl)-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 86977207
4-tert-butyl-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 86932717
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[2-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]ethyl]phenyl]propan-2-yl]amino]ethanol
CID 44522818
N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]pyridine-4-carboxamide
CID 51725997
4-cyano-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 43397555
N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]pyridine-4-carboxamide
CID 51725998
2-[4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]oxybutanoic acid;dihydrochloride
CID 70163794
3,5-dihydroxy-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 103891587

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide (CID 123722486) is 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide is CCC(Cc1ccc(C(=O)N(C)Cc2cccnc2)cc1)NCC(O)c1cccc(Cl)c1.
What is the InChIKey of 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is FOUVRPLPLDIUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O2/c1-3-24(29-17-25(31)22-7-4-8-23(27)15-22)14-19-9-11-21(12-10-19)26(32)30(2)18-20-6-5-13-28-16-20/h4-13,15-16,24-25,29,31H,3,14,17-18H2,1-2H3.
What are the key properties of 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide?
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 452.00 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 123722486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).