2-[3-(3,4-dimethylphenoxy)propanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide

C20H28N4O3 — CID 86891039

IUPAC2-[3-(3,4-dimethylphenoxy)propanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide
SMILESCc1ccc(OCCC(=O)NC(CC(C)C)C(=O)Nc2ccn[nH]2)cc1C
InChIInChI=1S/C20H28N4O3/c1-13(2)11-17(20(26)23-18-7-9-21-24-18)22-19(25)8-10-27-16-6-5-14(3)15(4)12-16/h5-7,9,12-13,17H,8,10-11H2,1-4H3,(H,22,25)(H2,21,23,24,26)
InChIKeyHNPWKVVGXGANIW-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.97
Rot. Bonds9

About 2-[3-(3,4-dimethylphenoxy)propanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide

2-[3-(3,4-dimethylphenoxy)propanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide (PubChem CID 86891039) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[3-(3,4-dimethylphenoxy)propanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide.

Molecular Properties

Compound Name2-[3-(3,4-dimethylphenoxy)propanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide
PubChem CID86891039
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name2-[3-(3,4-dimethylphenoxy)propanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide
SMILESCc1ccc(OCCC(=O)NC(CC(C)C)C(=O)Nc2ccn[nH]2)cc1C
InChIInChI=1S/C20H28N4O3/c1-13(2)11-17(20(26)23-18-7-9-21-24-18)22-19(25)8-10-27-16-6-5-14(3)15(4)12-16/h5-7,9,12-13,17H,8,10-11H2,1-4H3,(H,22,25)(H2,21,23,24,26)
InChIKeyHNPWKVVGXGANIW-UHFFFAOYSA-N
XLogP2.97
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide
CID 86891237
2-[4-(3-bromophenoxy)butanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide
CID 86891031
3-(4-methylphenoxy)-N-(1H-pyrazol-5-yl)propanamide
CID 61393951
2-[3-(3,4-dimethylphenoxy)propanoylamino]propanoic acid
CID 43355237
3-(3,4-dimethylphenoxy)-N-[(2R)-1-methoxypropan-2-yl]propanamide
CID 94821099
4-methyl-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]-N-(1H-pyrazol-5-yl)pentanamide
CID 86891042
3-[3-(3,4-dimethylphenoxy)propanoylamino]-2-methylpropanoic acid
CID 62676390
2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 43353252
(2S)-2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 61137913
3-(3,4-dimethylphenoxy)-N-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
CID 115610256
2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide
CID 86890994
(2R)-4-methyl-N-(1H-pyrazol-5-yl)-2-[[(2R)-2-pyrazol-1-ylpropanoyl]amino]pentanamide
CID 97009444

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethylphenoxy)propanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide?
The IUPAC name of 2-[3-(3,4-dimethylphenoxy)propanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide (CID 86891039) is 2-[3-(3,4-dimethylphenoxy)propanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide.
What is the SMILES notation for 2-[3-(3,4-dimethylphenoxy)propanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide?
The canonical SMILES for 2-[3-(3,4-dimethylphenoxy)propanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide is Cc1ccc(OCCC(=O)NC(CC(C)C)C(=O)Nc2ccn[nH]2)cc1C.
What is the InChIKey of 2-[3-(3,4-dimethylphenoxy)propanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide?
The InChIKey is HNPWKVVGXGANIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-13(2)11-17(20(26)23-18-7-9-21-24-18)22-19(25)8-10-27-16-6-5-14(3)15(4)12-16/h5-7,9,12-13,17H,8,10-11H2,1-4H3,(H,22,25)(H2,21,23,24,26).
What are the key properties of 2-[3-(3,4-dimethylphenoxy)propanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide?
2-[3-(3,4-dimethylphenoxy)propanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide has a molecular weight of 372.47 g/mol, XLogP of 2.97, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethylphenoxy)propanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide is sourced from PubChem (CID 86891039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).