4-[3-[(1S)-1-hydroxyethyl]phenyl]-N-[3-(2-methylimidazol-1-yl)propyl]benzamide

C22H25N3O2 — CID 126427722

IUPAC4-[3-[(1S)-1-hydroxyethyl]phenyl]-N-[3-(2-methylimidazol-1-yl)propyl]benzamide
SMILESCc1nccn1CCCNC(=O)c1ccc(-c2cccc([C@H](C)O)c2)cc1
InChIInChI=1S/C22H25N3O2/c1-16(26)20-5-3-6-21(15-20)18-7-9-19(10-8-18)22(27)24-11-4-13-25-14-12-23-17(25)2/h3,5-10,12,14-16,26H,4,11,13H2,1-2H3,(H,24,27)/t16-/m0/s1
InChIKeyFXPCMLUBELQGRI-INIZCTEOSA-N
MW363.46 g/mol
LogP3.73
Rot. Bonds7

About 4-[3-[(1S)-1-hydroxyethyl]phenyl]-N-[3-(2-methylimidazol-1-yl)propyl]benzamide

4-[3-[(1S)-1-hydroxyethyl]phenyl]-N-[3-(2-methylimidazol-1-yl)propyl]benzamide (PubChem CID 126427722) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 4-[3-[(1S)-1-hydroxyethyl]phenyl]-N-[3-(2-methylimidazol-1-yl)propyl]benzamide.

Molecular Properties

Compound Name4-[3-[(1S)-1-hydroxyethyl]phenyl]-N-[3-(2-methylimidazol-1-yl)propyl]benzamide
PubChem CID126427722
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name4-[3-[(1S)-1-hydroxyethyl]phenyl]-N-[3-(2-methylimidazol-1-yl)propyl]benzamide
SMILESCc1nccn1CCCNC(=O)c1ccc(-c2cccc([C@H](C)O)c2)cc1
InChIInChI=1S/C22H25N3O2/c1-16(26)20-5-3-6-21(15-20)18-7-9-19(10-8-18)22(27)24-11-4-13-25-14-12-23-17(25)2/h3,5-10,12,14-16,26H,4,11,13H2,1-2H3,(H,24,27)/t16-/m0/s1
InChIKeyFXPCMLUBELQGRI-INIZCTEOSA-N
XLogP3.73
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-hydroxy-3-methylbut-1-ynyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide
CID 77087585
(1S)-1-[3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]ethanol
CID 55191298
3-[3-(acetamidomethyl)phenyl]-N-[3-(2-methylimidazol-1-yl)propyl]pyridine-2-carboxamide
CID 110122093
6-(3-ethylphenyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide
CID 56758963
1-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea
CID 111481818
1-[3-(2-methylimidazol-1-yl)propyl]-3-[(1S)-2-methylsulfanyl-1-phenylethyl]urea
CID 97317498
3-[3-[(1S)-1-hydroxyethyl]phenyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 126425555
N-[3-(2-propan-2-ylimidazol-1-yl)propyl]-4-(pyrrol-1-ylmethyl)benzamide
CID 131936000
1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinoamino]benzoyl]amino]propyl]-2-methylimidazole
CID 69492936
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide
CID 55958214
N-(3-hydroxy-3-phenylpropyl)-4-(2-methylimidazol-1-yl)butanamide
CID 111471950
N-[3-(2-methylimidazol-1-yl)propyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 119041239

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1S)-1-hydroxyethyl]phenyl]-N-[3-(2-methylimidazol-1-yl)propyl]benzamide?
The IUPAC name of 4-[3-[(1S)-1-hydroxyethyl]phenyl]-N-[3-(2-methylimidazol-1-yl)propyl]benzamide (CID 126427722) is 4-[3-[(1S)-1-hydroxyethyl]phenyl]-N-[3-(2-methylimidazol-1-yl)propyl]benzamide.
What is the SMILES notation for 4-[3-[(1S)-1-hydroxyethyl]phenyl]-N-[3-(2-methylimidazol-1-yl)propyl]benzamide?
The canonical SMILES for 4-[3-[(1S)-1-hydroxyethyl]phenyl]-N-[3-(2-methylimidazol-1-yl)propyl]benzamide is Cc1nccn1CCCNC(=O)c1ccc(-c2cccc([C@H](C)O)c2)cc1.
What is the InChIKey of 4-[3-[(1S)-1-hydroxyethyl]phenyl]-N-[3-(2-methylimidazol-1-yl)propyl]benzamide?
The InChIKey is FXPCMLUBELQGRI-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-16(26)20-5-3-6-21(15-20)18-7-9-19(10-8-18)22(27)24-11-4-13-25-14-12-23-17(25)2/h3,5-10,12,14-16,26H,4,11,13H2,1-2H3,(H,24,27)/t16-/m0/s1.
What are the key properties of 4-[3-[(1S)-1-hydroxyethyl]phenyl]-N-[3-(2-methylimidazol-1-yl)propyl]benzamide?
4-[3-[(1S)-1-hydroxyethyl]phenyl]-N-[3-(2-methylimidazol-1-yl)propyl]benzamide has a molecular weight of 363.46 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1S)-1-hydroxyethyl]phenyl]-N-[3-(2-methylimidazol-1-yl)propyl]benzamide is sourced from PubChem (CID 126427722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).