N-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-(imidazol-1-ylmethyl)benzamide

C22H25N3O2 — CID 100546059

IUPACN-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-(imidazol-1-ylmethyl)benzamide
SMILESCc1ccc(OC[C@H](C)NC(=O)c2ccc(Cn3ccnc3)cc2)cc1C
InChIInChI=1S/C22H25N3O2/c1-16-4-9-21(12-17(16)2)27-14-18(3)24-22(26)20-7-5-19(6-8-20)13-25-11-10-23-15-25/h4-12,15,18H,13-14H2,1-3H3,(H,24,26)/t18-/m0/s1
InChIKeyHHXJOSVROQEMJN-SFHVURJKSA-N
MW363.46 g/mol
LogP3.75
Rot. Bonds7

About N-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-(imidazol-1-ylmethyl)benzamide

N-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-(imidazol-1-ylmethyl)benzamide (PubChem CID 100546059) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is N-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-(imidazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-(imidazol-1-ylmethyl)benzamide
PubChem CID100546059
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC NameN-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-(imidazol-1-ylmethyl)benzamide
SMILESCc1ccc(OC[C@H](C)NC(=O)c2ccc(Cn3ccnc3)cc2)cc1C
InChIInChI=1S/C22H25N3O2/c1-16-4-9-21(12-17(16)2)27-14-18(3)24-22(26)20-7-5-19(6-8-20)13-25-11-10-23-15-25/h4-12,15,18H,13-14H2,1-3H3,(H,24,26)/t18-/m0/s1
InChIKeyHHXJOSVROQEMJN-SFHVURJKSA-N
XLogP3.75
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(imidazol-1-ylmethyl)-N-propan-2-ylbenzamide
CID 43918416
N-[(2R)-butan-2-yl]-4-(imidazol-1-ylmethyl)benzamide
CID 93490070
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-(imidazol-1-ylmethyl)benzamide
CID 94867540
4-(imidazol-1-ylmethyl)-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 46776651
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(imidazol-1-ylmethyl)benzamide
CID 86991062
4-(imidazol-1-ylmethyl)-N-(1-phenylethyl)benzamide
CID 42959098
4-(imidazol-1-ylmethyl)-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide
CID 94025005
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-(imidazol-1-ylmethyl)benzamide
CID 94020364
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylpropoxy)benzamide
CID 37425289
N-[(1R)-1-(2,4-dimethylphenyl)propyl]-4-(imidazol-1-ylmethyl)benzamide
CID 94014126
N-[1-(2,4-dimethylphenyl)propyl]-4-(imidazol-1-ylmethyl)benzamide
CID 46766795
N-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 100682822

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-(imidazol-1-ylmethyl)benzamide?
The IUPAC name of N-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-(imidazol-1-ylmethyl)benzamide (CID 100546059) is N-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-(imidazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-(imidazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-(imidazol-1-ylmethyl)benzamide is Cc1ccc(OC[C@H](C)NC(=O)c2ccc(Cn3ccnc3)cc2)cc1C.
What is the InChIKey of N-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-(imidazol-1-ylmethyl)benzamide?
The InChIKey is HHXJOSVROQEMJN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-16-4-9-21(12-17(16)2)27-14-18(3)24-22(26)20-7-5-19(6-8-20)13-25-11-10-23-15-25/h4-12,15,18H,13-14H2,1-3H3,(H,24,26)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-(imidazol-1-ylmethyl)benzamide?
N-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-(imidazol-1-ylmethyl)benzamide has a molecular weight of 363.46 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-(imidazol-1-ylmethyl)benzamide is sourced from PubChem (CID 100546059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).