2-[[[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]methyl]-4-methylpentanoic acid

C22H28N2O4 — CID 120528545

IUPAC2-[[[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]methyl]-4-methylpentanoic acid
SMILESCc1cc(C(=O)NCC(CC(C)C)C(=O)O)cc(C)c1OCc1cccnc1
InChIInChI=1S/C22H28N2O4/c1-14(2)8-19(22(26)27)12-24-21(25)18-9-15(3)20(16(4)10-18)28-13-17-6-5-7-23-11-17/h5-7,9-11,14,19H,8,12-13H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyCJEPNQZKLWHHEI-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.75
Rot. Bonds9

About 2-[[[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]methyl]-4-methylpentanoic acid

2-[[[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]methyl]-4-methylpentanoic acid (PubChem CID 120528545) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[[[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]methyl]-4-methylpentanoic acid
PubChem CID120528545
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name2-[[[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]methyl]-4-methylpentanoic acid
SMILESCc1cc(C(=O)NCC(CC(C)C)C(=O)O)cc(C)c1OCc1cccnc1
InChIInChI=1S/C22H28N2O4/c1-14(2)8-19(22(26)27)12-24-21(25)18-9-15(3)20(16(4)10-18)28-13-17-6-5-7-23-11-17/h5-7,9-11,14,19H,8,12-13H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyCJEPNQZKLWHHEI-UHFFFAOYSA-N
XLogP3.75
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]methyl]-4-methylpentanoic acid with MolForge

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Related Compounds

N,3,5-trimethyl-4-(pyridin-3-ylmethoxy)benzamide
CID 166187994
3,5-dimethyl-N-[2-(methylamino)ethyl]-4-(pyridin-3-ylmethoxy)benzamide
CID 119503562
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzamide
CID 55691583
N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzamide
CID 55690776
N'-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]pyridine-3-carbohydrazide
CID 39716937
N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzamide
CID 55949228
3,5-dimethyl-N-[[4-[methyl(propan-2-yl)carbamoyl]phenyl]methyl]-4-(pyridin-3-ylmethoxy)benzamide
CID 55691089
2-[[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]-2-methylbutanoic acid
CID 120518519
3-[[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]-methylamino]-2-methylpropanoic acid
CID 120524284
3,5-dimethyl-N-[2-(pyrazin-2-ylamino)ethyl]-4-(pyridin-3-ylmethoxy)benzamide
CID 47031577
4-methyl-2-[[(4-pyridin-3-yloxybenzoyl)amino]methyl]pentanoic acid
CID 120528640
3-cyclopropyl-2-[[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]propanoic acid
CID 120535842

Frequently Asked Questions

What is the IUPAC name of 2-[[[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]methyl]-4-methylpentanoic acid (CID 120528545) is 2-[[[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]methyl]-4-methylpentanoic acid is Cc1cc(C(=O)NCC(CC(C)C)C(=O)O)cc(C)c1OCc1cccnc1.
What is the InChIKey of 2-[[[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]methyl]-4-methylpentanoic acid?
The InChIKey is CJEPNQZKLWHHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-14(2)8-19(22(26)27)12-24-21(25)18-9-15(3)20(16(4)10-18)28-13-17-6-5-7-23-11-17/h5-7,9-11,14,19H,8,12-13H2,1-4H3,(H,24,25)(H,26,27).
What are the key properties of 2-[[[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]methyl]-4-methylpentanoic acid?
2-[[[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]methyl]-4-methylpentanoic acid has a molecular weight of 384.48 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 120528545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).