3-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid

C18H27ClN2O4 — CID 122047210

IUPAC3-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)Cc1ccc(OCCN2CCOCC2)c(Cl)c1)C(=O)O
InChIInChI=1S/C18H27ClN2O4/c1-14(18(22)23)12-20(2)13-15-3-4-17(16(19)11-15)25-10-7-21-5-8-24-9-6-21/h3-4,11,14H,5-10,12-13H2,1-2H3,(H,22,23)
InChIKeyJTYGBJIVQMPGTQ-UHFFFAOYSA-N
MW370.88 g/mol
LogP2.20
Rot. Bonds9

About 3-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid

3-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid (PubChem CID 122047210) has the molecular formula C18H27ClN2O4 and a molecular weight of 370.88 g/mol. Its IUPAC name is 3-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid
PubChem CID122047210
Molecular FormulaC18H27ClN2O4
Molecular Weight370.88 g/mol
Exact Mass370.17
IUPAC Name3-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)Cc1ccc(OCCN2CCOCC2)c(Cl)c1)C(=O)O
InChIInChI=1S/C18H27ClN2O4/c1-14(18(22)23)12-20(2)13-15-3-4-17(16(19)11-15)25-10-7-21-5-8-24-9-6-21/h3-4,11,14H,5-10,12-13H2,1-2H3,(H,22,23)
InChIKeyJTYGBJIVQMPGTQ-UHFFFAOYSA-N
XLogP2.20
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-chloro-4-prop-2-enoxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 122046922
4-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid
CID 122127082
1-(2,4-dimethylphenoxy)-3-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methyl-methylamino]propan-2-ol
CID 155992119
cesium;2,6-dichloro-3-(2-morpholin-4-ylethoxy)benzoic acid;hydride
CID 173253218
1-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-methylpyrrolidin-3-amine
CID 120909283
2-methyl-1-[2-(2-morpholin-4-ylethoxy)phenyl]propan-1-one
CID 118041363
N,N-dimethyl-2-(2-morpholin-4-ylethoxy)aniline
CID 147491623
1-[3-amino-4-(2-morpholin-4-ylethoxy)phenyl]ethanone
CID 82064195
(1R)-1-[5-chloro-2-(2-morpholin-4-ylethoxy)phenyl]ethanamine
CID 55189907
(2R)-2-[(4-chlorophenyl)sulfonyl-[[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-4-methylpentanamide
CID 10289591
3-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid
CID 122047160
methyl 2,6-dichloro-3-(2-morpholin-4-ylethoxy)benzoate;hydrochloride
CID 70084406

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid (CID 122047210) is 3-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid is CC(CN(C)Cc1ccc(OCCN2CCOCC2)c(Cl)c1)C(=O)O.
What is the InChIKey of 3-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid?
The InChIKey is JTYGBJIVQMPGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O4/c1-14(18(22)23)12-20(2)13-15-3-4-17(16(19)11-15)25-10-7-21-5-8-24-9-6-21/h3-4,11,14H,5-10,12-13H2,1-2H3,(H,22,23).
What are the key properties of 3-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid?
3-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid has a molecular weight of 370.88 g/mol, XLogP of 2.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122047210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).