N-(2-hydroxyethyl)-4-(3-hydroxy-3-methylbutyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]benzamide

C19H27N3O3 — CID 135105886

IUPACN-(2-hydroxyethyl)-4-(3-hydroxy-3-methylbutyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]benzamide
SMILESCc1ncc(CN(CCO)C(=O)c2ccc(CCC(C)(C)O)cc2)[nH]1
InChIInChI=1S/C19H27N3O3/c1-14-20-12-17(21-14)13-22(10-11-23)18(24)16-6-4-15(5-7-16)8-9-19(2,3)25/h4-7,12,23,25H,8-11,13H2,1-3H3,(H,20,21)
InChIKeyIVSGVEPXHQIBJG-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.06
Rot. Bonds8

About N-(2-hydroxyethyl)-4-(3-hydroxy-3-methylbutyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]benzamide

N-(2-hydroxyethyl)-4-(3-hydroxy-3-methylbutyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]benzamide (PubChem CID 135105886) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-(3-hydroxy-3-methylbutyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-(3-hydroxy-3-methylbutyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]benzamide
PubChem CID135105886
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC NameN-(2-hydroxyethyl)-4-(3-hydroxy-3-methylbutyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]benzamide
SMILESCc1ncc(CN(CCO)C(=O)c2ccc(CCC(C)(C)O)cc2)[nH]1
InChIInChI=1S/C19H27N3O3/c1-14-20-12-17(21-14)13-22(10-11-23)18(24)16-6-4-15(5-7-16)8-9-19(2,3)25/h4-7,12,23,25H,8-11,13H2,1-3H3,(H,20,21)
InChIKeyIVSGVEPXHQIBJG-UHFFFAOYSA-N
XLogP2.06
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1H-imidazol-5-yl)ethyl]-4-phenylbenzamide
CID 7694012
4'-[1-hydroxy-1-(1H-imidazol-4-yl)-2-methylpropyl]-N-methyl[1,1'-biphenyl]-3-carboxamide
CID 18668614
hippuryl-L-histidyl-L-leucine
CID 94418
Hydroxylethylamine scaffold 66
CID 6539331
(S)-2-(3-((1H-imidazol-5-yl)methyl)benzamido)-3-phenylpropanoic acid
CID 16124928
Histamine, N-benzoyl-
CID 565505
N-Benzoylglycyl-L-histidyl-L-leucine--water (1/1)
CID 16218610
N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 44298437
US11845740, No X
CID 146458550
N-[2-[2-(1H-imidazol-5-yl)ethylamino]ethyl]benzamide
CID 14712107
1-[1-(1-Hydroxy-ethyl)-heptyl]-1H-imidazole-4-carboxylic acid benzylamide
CID 14888753
(2S,3R)-2-((S)-1-(3-((1H-imidazol-5-yl)methyl)benzoyl)pyrrolidine-2-carboxamido)-3-methylpentanoic acid
CID 44420771

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-(3-hydroxy-3-methylbutyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]benzamide?
The IUPAC name of N-(2-hydroxyethyl)-4-(3-hydroxy-3-methylbutyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]benzamide (CID 135105886) is N-(2-hydroxyethyl)-4-(3-hydroxy-3-methylbutyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]benzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-(3-hydroxy-3-methylbutyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]benzamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-(3-hydroxy-3-methylbutyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]benzamide is Cc1ncc(CN(CCO)C(=O)c2ccc(CCC(C)(C)O)cc2)[nH]1.
What is the InChIKey of N-(2-hydroxyethyl)-4-(3-hydroxy-3-methylbutyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]benzamide?
The InChIKey is IVSGVEPXHQIBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-14-20-12-17(21-14)13-22(10-11-23)18(24)16-6-4-15(5-7-16)8-9-19(2,3)25/h4-7,12,23,25H,8-11,13H2,1-3H3,(H,20,21).
What are the key properties of N-(2-hydroxyethyl)-4-(3-hydroxy-3-methylbutyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]benzamide?
N-(2-hydroxyethyl)-4-(3-hydroxy-3-methylbutyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]benzamide has a molecular weight of 345.44 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-(3-hydroxy-3-methylbutyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]benzamide is sourced from PubChem (CID 135105886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).