N-[(3R,4S)-1-(2,3-dimethylphenyl)-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide

C17H23N3O2 — CID 70097242

IUPACN-[(3R,4S)-1-(2,3-dimethylphenyl)-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide
SMILESCc1cccc(CC[C@@H](NC(=O)c2cnc[nH]2)[C@H](C)O)c1C
InChIInChI=1S/C17H23N3O2/c1-11-5-4-6-14(12(11)2)7-8-15(13(3)21)20-17(22)16-9-18-10-19-16/h4-6,9-10,13,15,21H,7-8H2,1-3H3,(H,18,19)(H,20,22)/t13-,15+/m0/s1
InChIKeyVQKKEJXDVCCNJW-DZGCQCFKSA-N
MW301.39 g/mol
LogP2.14
Rot. Bonds6

About N-[(3R,4S)-1-(2,3-dimethylphenyl)-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide

N-[(3R,4S)-1-(2,3-dimethylphenyl)-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide (PubChem CID 70097242) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is N-[(3R,4S)-1-(2,3-dimethylphenyl)-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-(2,3-dimethylphenyl)-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide
PubChem CID70097242
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC NameN-[(3R,4S)-1-(2,3-dimethylphenyl)-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide
SMILESCc1cccc(CC[C@@H](NC(=O)c2cnc[nH]2)[C@H](C)O)c1C
InChIInChI=1S/C17H23N3O2/c1-11-5-4-6-14(12(11)2)7-8-15(13(3)21)20-17(22)16-9-18-10-19-16/h4-6,9-10,13,15,21H,7-8H2,1-3H3,(H,18,19)(H,20,22)/t13-,15+/m0/s1
InChIKeyVQKKEJXDVCCNJW-DZGCQCFKSA-N
XLogP2.14
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R,4S)-4-hydroxy-1-naphthalen-1-ylpentan-3-yl]-1H-imidazole-5-carboxamide
CID 70203096
N-[(3R,4S)-4-hydroxy-1-(2-methylsulfinylphenyl)pentan-3-yl]-1H-imidazole-5-carboxamide
CID 70096985
N-[(3R,4S)-1-[2-[3-(dimethylamino)propoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide
CID 70098682
N-[(3R,4S)-1-[2-[(5-bromothiophen-2-yl)methoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide
CID 67015039
N-[(2S,3R)-2-hydroxy-6-naphthalen-2-ylhexan-3-yl]-1H-imidazole-5-carboxamide
CID 70040039
N-[(3R,4S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide
CID 67013111
5-(2,3-dimethylphenyl)pentane-2,3-diol
CID 83922085
N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]-1H-imidazole-5-carboxamide
CID 141300351
N-[(1S)-1-phenylethyl]-1H-imidazole-5-carboxamide
CID 141124436
N-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxamide
CID 141124408
N-(2,6-diethylphenyl)-1H-imidazole-5-carboxamide
CID 110684342
N-[(2R)-1-aminopropan-2-yl]-1H-imidazole-5-carboxamide
CID 104877130

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-(2,3-dimethylphenyl)-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide?
The IUPAC name of N-[(3R,4S)-1-(2,3-dimethylphenyl)-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide (CID 70097242) is N-[(3R,4S)-1-(2,3-dimethylphenyl)-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-[(3R,4S)-1-(2,3-dimethylphenyl)-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide?
The canonical SMILES for N-[(3R,4S)-1-(2,3-dimethylphenyl)-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide is Cc1cccc(CC[C@@H](NC(=O)c2cnc[nH]2)[C@H](C)O)c1C.
What is the InChIKey of N-[(3R,4S)-1-(2,3-dimethylphenyl)-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide?
The InChIKey is VQKKEJXDVCCNJW-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-11-5-4-6-14(12(11)2)7-8-15(13(3)21)20-17(22)16-9-18-10-19-16/h4-6,9-10,13,15,21H,7-8H2,1-3H3,(H,18,19)(H,20,22)/t13-,15+/m0/s1.
What are the key properties of N-[(3R,4S)-1-(2,3-dimethylphenyl)-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide?
N-[(3R,4S)-1-(2,3-dimethylphenyl)-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-(2,3-dimethylphenyl)-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 70097242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).