3-[(2-chlorophenoxy)methyl]-N-[(2S)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-yl]-4-methoxybenzamide

C24H28ClN3O3 — CID 51851465

IUPAC3-[(2-chlorophenoxy)methyl]-N-[(2S)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H](Cn2cccn2)C(C)(C)C)cc1COc1ccccc1Cl
InChIInChI=1S/C24H28ClN3O3/c1-24(2,3)22(15-28-13-7-12-26-28)27-23(29)17-10-11-20(30-4)18(14-17)16-31-21-9-6-5-8-19(21)25/h5-14,22H,15-16H2,1-4H3,(H,27,29)/t22-/m1/s1
InChIKeyAGLCCJOYSSRMKA-JOCHJYFZSA-N
MW441.96 g/mol
LogP4.97
Rot. Bonds8

About 3-[(2-chlorophenoxy)methyl]-N-[(2S)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-yl]-4-methoxybenzamide

3-[(2-chlorophenoxy)methyl]-N-[(2S)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-yl]-4-methoxybenzamide (PubChem CID 51851465) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is 3-[(2-chlorophenoxy)methyl]-N-[(2S)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-[(2-chlorophenoxy)methyl]-N-[(2S)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-yl]-4-methoxybenzamide
PubChem CID51851465
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Name3-[(2-chlorophenoxy)methyl]-N-[(2S)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H](Cn2cccn2)C(C)(C)C)cc1COc1ccccc1Cl
InChIInChI=1S/C24H28ClN3O3/c1-24(2,3)22(15-28-13-7-12-26-28)27-23(29)17-10-11-20(30-4)18(14-17)16-31-21-9-6-5-8-19(21)25/h5-14,22H,15-16H2,1-4H3,(H,27,29)/t22-/m1/s1
InChIKeyAGLCCJOYSSRMKA-JOCHJYFZSA-N
XLogP4.97
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethoxy-4-methoxy-N-[(2S)-1-pyrazol-1-ylpropan-2-yl]benzamide
CID 38607050
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CID 25352738
N-[(5-chloro-1H-indol-2-yl)methyl]-3-[(2-chlorophenoxy)methyl]-4-methoxybenzamide
CID 997399
(E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559045
3-[(4-chlorophenoxy)methyl]-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-4-methoxybenzamide
CID 19467120
N-(1-chloro-4,4-dimethylpentan-3-yl)-3-hydroxy-4-methoxybenzamide
CID 106355864
(E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one
CID 19558866
4-[(2-chlorophenyl)methoxy]-3-methoxy-N-(4-methyl-2-pyridinyl)benzamide
CID 55363499
4-[(2-methoxyphenyl)sulfamoyl]-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
CID 43064966
4-chloro-3-fluoro-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)benzamide
CID 131909336
1-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]ethanone
CID 60627011
3-[(2,5-dimethylphenoxy)methyl]-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-4-methoxybenzamide
CID 19467140

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenoxy)methyl]-N-[(2S)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-yl]-4-methoxybenzamide?
The IUPAC name of 3-[(2-chlorophenoxy)methyl]-N-[(2S)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-yl]-4-methoxybenzamide (CID 51851465) is 3-[(2-chlorophenoxy)methyl]-N-[(2S)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-yl]-4-methoxybenzamide.
What is the SMILES notation for 3-[(2-chlorophenoxy)methyl]-N-[(2S)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-yl]-4-methoxybenzamide?
The canonical SMILES for 3-[(2-chlorophenoxy)methyl]-N-[(2S)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)N[C@H](Cn2cccn2)C(C)(C)C)cc1COc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenoxy)methyl]-N-[(2S)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-yl]-4-methoxybenzamide?
The InChIKey is AGLCCJOYSSRMKA-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c1-24(2,3)22(15-28-13-7-12-26-28)27-23(29)17-10-11-20(30-4)18(14-17)16-31-21-9-6-5-8-19(21)25/h5-14,22H,15-16H2,1-4H3,(H,27,29)/t22-/m1/s1.
What are the key properties of 3-[(2-chlorophenoxy)methyl]-N-[(2S)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-yl]-4-methoxybenzamide?
3-[(2-chlorophenoxy)methyl]-N-[(2S)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-yl]-4-methoxybenzamide has a molecular weight of 441.96 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenoxy)methyl]-N-[(2S)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 51851465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).