3-[2-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid

C22H27ClN2O5 — CID 20777298

IUPAC3-[2-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid
SMILESCCCOc1ccc(C(=O)NCc2cc(CC(OC(C)C)C(=O)O)ccn2)c(Cl)c1
InChIInChI=1S/C22H27ClN2O5/c1-4-9-29-17-5-6-18(19(23)12-17)21(26)25-13-16-10-15(7-8-24-16)11-20(22(27)28)30-14(2)3/h5-8,10,12,14,20H,4,9,11,13H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyWWDJJULBWMFVGQ-UHFFFAOYSA-N
MW434.92 g/mol
LogP3.87
Rot. Bonds11

About 3-[2-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid

3-[2-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid (PubChem CID 20777298) has the molecular formula C22H27ClN2O5 and a molecular weight of 434.92 g/mol. Its IUPAC name is 3-[2-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name3-[2-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid
PubChem CID20777298
Molecular FormulaC22H27ClN2O5
Molecular Weight434.92 g/mol
Exact Mass434.16
IUPAC Name3-[2-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid
SMILESCCCOc1ccc(C(=O)NCc2cc(CC(OC(C)C)C(=O)O)ccn2)c(Cl)c1
InChIInChI=1S/C22H27ClN2O5/c1-4-9-29-17-5-6-18(19(23)12-17)21(26)25-13-16-10-15(7-8-24-16)11-20(22(27)28)30-14(2)3/h5-8,10,12,14,20H,4,9,11,13H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyWWDJJULBWMFVGQ-UHFFFAOYSA-N
XLogP3.87
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid with MolForge

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Related Compounds

3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22493898
3-[2-[[[2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid
CID 22494201
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propan-2-yloxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22493937
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid
CID 22494005
2-fluoro-N-[[4-(2-propan-2-yloxypropyl)-2-pyridinyl]methyl]-4-(trifluoromethyl)benzamide
CID 142176233
3-[3-[[(4-chloro-2-methylbenzoyl)amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid
CID 142055632
N-[[5-(3-cyclopropylidene-3-hydroxy-2-propan-2-yloxypropyl)-2-(furan-3-yl)phenyl]methyl]-2-methyl-4-propoxybenzamide
CID 142055742
2-chloro-4-hexadecoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide
CID 19014910
2-chloro-4-methoxy-N-(pyridin-4-ylmethyl)benzamide
CID 110763497
2,4-dichloro-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]benzamide
CID 55888077
4-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid
CID 59219070
2-(2-chloro-4-propoxyphenyl)-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 46066809

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid?
The IUPAC name of 3-[2-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid (CID 20777298) is 3-[2-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for 3-[2-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid?
The canonical SMILES for 3-[2-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid is CCCOc1ccc(C(=O)NCc2cc(CC(OC(C)C)C(=O)O)ccn2)c(Cl)c1.
What is the InChIKey of 3-[2-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid?
The InChIKey is WWDJJULBWMFVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O5/c1-4-9-29-17-5-6-18(19(23)12-17)21(26)25-13-16-10-15(7-8-24-16)11-20(22(27)28)30-14(2)3/h5-8,10,12,14,20H,4,9,11,13H2,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 3-[2-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid?
3-[2-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 434.92 g/mol, XLogP of 3.87, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 20777298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).