(2R)-2-[4-chloro-2-methoxy-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenoxy]propanoic acid

C18H27ClN2O4 — CID 99950357

IUPAC(2R)-2-[4-chloro-2-methoxy-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenoxy]propanoic acid
SMILESCOc1cc(Cl)cc(CN(C)C2CCN(C)CC2)c1O[C@H](C)C(=O)O
InChIInChI=1S/C18H27ClN2O4/c1-12(18(22)23)25-17-13(9-14(19)10-16(17)24-4)11-21(3)15-5-7-20(2)8-6-15/h9-10,12,15H,5-8,11H2,1-4H3,(H,22,23)/t12-/m1/s1
InChIKeyNMKLHEOLKVQEKO-GFCCVEGCSA-N
MW370.88 g/mol
LogP2.73
Rot. Bonds7

About (2R)-2-[4-chloro-2-methoxy-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenoxy]propanoic acid

(2R)-2-[4-chloro-2-methoxy-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenoxy]propanoic acid (PubChem CID 99950357) has the molecular formula C18H27ClN2O4 and a molecular weight of 370.88 g/mol. Its IUPAC name is (2R)-2-[4-chloro-2-methoxy-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-chloro-2-methoxy-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenoxy]propanoic acid
PubChem CID99950357
Molecular FormulaC18H27ClN2O4
Molecular Weight370.88 g/mol
Exact Mass370.17
IUPAC Name(2R)-2-[4-chloro-2-methoxy-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenoxy]propanoic acid
SMILESCOc1cc(Cl)cc(CN(C)C2CCN(C)CC2)c1O[C@H](C)C(=O)O
InChIInChI=1S/C18H27ClN2O4/c1-12(18(22)23)25-17-13(9-14(19)10-16(17)24-4)11-21(3)15-5-7-20(2)8-6-15/h9-10,12,15H,5-8,11H2,1-4H3,(H,22,23)/t12-/m1/s1
InChIKeyNMKLHEOLKVQEKO-GFCCVEGCSA-N
XLogP2.73
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[4-chloro-2-methoxy-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenoxy]propanoic acid with MolForge

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Related Compounds

2-[4-chloro-2-methoxy-6-(pyrrolidin-1-ylmethyl)phenoxy]propanoic acid
CID 77089818
2-[4-chloro-2-methoxy-6-[(2-methoxyethylamino)methyl]phenoxy]propanoic acid
CID 104665197
N-[[5-(1-aminoethyl)-2-methoxyphenyl]methyl]-N,1-dimethylpiperidin-4-amine
CID 60860252
N-[(2-amino-4,5-dimethoxyphenyl)methyl]-N,1-dimethylpiperidin-4-amine
CID 82183840
N-[(2,4-dimethoxyphenyl)methyl]-N,1-dimethylpiperidin-4-amine
CID 2838290
4-chloro-2-methoxy-6-[[methyl(oxan-4-yl)amino]methyl]phenol
CID 104643527
4-chloro-2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6-methoxyphenol
CID 104637884
(2S)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl-methylamino]-N,N-dimethylpropanamide
CID 95126134
methyl 2-[2-(2-aminopropyl)-4-chloro-6-methoxyphenoxy]propanoate
CID 104667066
2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]butanoic acid
CID 113438827
3-fluoro-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzoic acid
CID 63073186
4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid
CID 55181948

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-chloro-2-methoxy-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[4-chloro-2-methoxy-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenoxy]propanoic acid (CID 99950357) is (2R)-2-[4-chloro-2-methoxy-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[4-chloro-2-methoxy-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[4-chloro-2-methoxy-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenoxy]propanoic acid is COc1cc(Cl)cc(CN(C)C2CCN(C)CC2)c1O[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[4-chloro-2-methoxy-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenoxy]propanoic acid?
The InChIKey is NMKLHEOLKVQEKO-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H27ClN2O4/c1-12(18(22)23)25-17-13(9-14(19)10-16(17)24-4)11-21(3)15-5-7-20(2)8-6-15/h9-10,12,15H,5-8,11H2,1-4H3,(H,22,23)/t12-/m1/s1.
What are the key properties of (2R)-2-[4-chloro-2-methoxy-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenoxy]propanoic acid?
(2R)-2-[4-chloro-2-methoxy-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenoxy]propanoic acid has a molecular weight of 370.88 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-chloro-2-methoxy-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 99950357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).