3-[4-chloro-2-methoxy-5-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]phenoxy]propanoic acid;hydrochloride

C19H28Cl2N2O5 — CID 68661680

IUPAC3-[4-chloro-2-methoxy-5-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]phenoxy]propanoic acid;hydrochloride
SMILESCOc1cc(Cl)c(C(=O)N(C(C)C)[C@@H]2CCCNC2)cc1OCCC(=O)O.Cl
InChIInChI=1S/C19H27ClN2O5.ClH/c1-12(2)22(13-5-4-7-21-11-13)19(25)14-9-17(27-8-6-18(23)24)16(26-3)10-15(14)20;/h9-10,12-13,21H,4-8,11H2,1-3H3,(H,23,24);1H/t13-;/m1./s1
InChIKeyASJCRNBEGFGJLD-BTQNPOSSSA-N
MW435.35 g/mol
LogP3.23
Rot. Bonds8

About 3-[4-chloro-2-methoxy-5-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]phenoxy]propanoic acid;hydrochloride

3-[4-chloro-2-methoxy-5-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]phenoxy]propanoic acid;hydrochloride (PubChem CID 68661680) has the molecular formula C19H28Cl2N2O5 and a molecular weight of 435.35 g/mol. Its IUPAC name is 3-[4-chloro-2-methoxy-5-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]phenoxy]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-chloro-2-methoxy-5-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]phenoxy]propanoic acid;hydrochloride
PubChem CID68661680
Molecular FormulaC19H28Cl2N2O5
Molecular Weight435.35 g/mol
Exact Mass434.14
IUPAC Name3-[4-chloro-2-methoxy-5-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]phenoxy]propanoic acid;hydrochloride
SMILESCOc1cc(Cl)c(C(=O)N(C(C)C)[C@@H]2CCCNC2)cc1OCCC(=O)O.Cl
InChIInChI=1S/C19H27ClN2O5.ClH/c1-12(2)22(13-5-4-7-21-11-13)19(25)14-9-17(27-8-6-18(23)24)16(26-3)10-15(14)20;/h9-10,12-13,21H,4-8,11H2,1-3H3,(H,23,24);1H/t13-;/m1./s1
InChIKeyASJCRNBEGFGJLD-BTQNPOSSSA-N
XLogP3.23
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-chloro-2-methoxy-5-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]phenoxy]propanoic acid;hydrochloride with MolForge

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Related Compounds

4-methoxy-3-(3-methoxypropoxy)-N-[(3S)-piperidin-3-yl]-N-propan-2-ylbenzamide
CID 24998743
5-(3-methoxypropoxy)-2-phenyl-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-propan-2-yloxybenzamide;hydrochloride
CID 68662611
4-cyclohexyloxy-3-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-ylbenzamide
CID 59223919
3-(3-methoxypropoxy)-4-phenylmethoxy-N-[(3R)-piperidin-3-yl]-N-propan-2-ylbenzamide
CID 59224193
4-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]oxy-3-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-ylbenzamide
CID 24997196
[(3R)-piperidin-3-yl]-propan-2-ylcarbamic acid
CID 66860335
piperidin-3-yl(propan-2-yl)carbamic acid
CID 68784521
4-(3-chloro-2-fluorophenyl)-3-(3-methoxypropoxy)-N-piperidin-3-yl-N-propan-2-ylbenzamide
CID 42634826
8-fluoro-4-(3-methoxypropoxy)-6-methyl-N-piperidin-3-yl-N-propan-2-ylquinoline-2-carboxamide;dihydrochloride
CID 139582045
5-amino-4-hydroxy-2-methyl-N-piperidin-3-yl-N-propan-2-ylbenzamide
CID 143821382
N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-(4,4,4-trifluorobutoxy)quinoline-2-carboxamide;dihydrochloride
CID 25115977
2-iodo-N-(6-iodopiperidin-3-yl)-4-methoxy-5-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 143729659

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-methoxy-5-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]phenoxy]propanoic acid;hydrochloride?
The IUPAC name of 3-[4-chloro-2-methoxy-5-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]phenoxy]propanoic acid;hydrochloride (CID 68661680) is 3-[4-chloro-2-methoxy-5-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]phenoxy]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-chloro-2-methoxy-5-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]phenoxy]propanoic acid;hydrochloride?
The canonical SMILES for 3-[4-chloro-2-methoxy-5-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]phenoxy]propanoic acid;hydrochloride is COc1cc(Cl)c(C(=O)N(C(C)C)[C@@H]2CCCNC2)cc1OCCC(=O)O.Cl.
What is the InChIKey of 3-[4-chloro-2-methoxy-5-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]phenoxy]propanoic acid;hydrochloride?
The InChIKey is ASJCRNBEGFGJLD-BTQNPOSSSA-N. The full InChI is InChI=1S/C19H27ClN2O5.ClH/c1-12(2)22(13-5-4-7-21-11-13)19(25)14-9-17(27-8-6-18(23)24)16(26-3)10-15(14)20;/h9-10,12-13,21H,4-8,11H2,1-3H3,(H,23,24);1H/t13-;/m1./s1.
What are the key properties of 3-[4-chloro-2-methoxy-5-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]phenoxy]propanoic acid;hydrochloride?
3-[4-chloro-2-methoxy-5-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]phenoxy]propanoic acid;hydrochloride has a molecular weight of 435.35 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-methoxy-5-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]phenoxy]propanoic acid;hydrochloride is sourced from PubChem (CID 68661680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).