2-[[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methyl-methylamino]propanoic acid

C20H24ClNO5 — CID 122036777

IUPAC2-[[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methyl-methylamino]propanoic acid
SMILESCOc1cc(CN(C)C(C)C(=O)O)ccc1OCCOc1ccccc1Cl
InChIInChI=1S/C20H24ClNO5/c1-14(20(23)24)22(2)13-15-8-9-18(19(12-15)25-3)27-11-10-26-17-7-5-4-6-16(17)21/h4-9,12,14H,10-11,13H2,1-3H3,(H,23,24)
InChIKeyFRAMBXPBZNCZED-UHFFFAOYSA-N
MW393.87 g/mol
LogP3.71
Rot. Bonds10

About 2-[[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methyl-methylamino]propanoic acid

2-[[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methyl-methylamino]propanoic acid (PubChem CID 122036777) has the molecular formula C20H24ClNO5 and a molecular weight of 393.87 g/mol. Its IUPAC name is 2-[[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methyl-methylamino]propanoic acid
PubChem CID122036777
Molecular FormulaC20H24ClNO5
Molecular Weight393.87 g/mol
Exact Mass393.13
IUPAC Name2-[[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methyl-methylamino]propanoic acid
SMILESCOc1cc(CN(C)C(C)C(=O)O)ccc1OCCOc1ccccc1Cl
InChIInChI=1S/C20H24ClNO5/c1-14(20(23)24)22(2)13-15-8-9-18(19(12-15)25-3)27-11-10-26-17-7-5-4-6-16(17)21/h4-9,12,14H,10-11,13H2,1-3H3,(H,23,24)
InChIKeyFRAMBXPBZNCZED-UHFFFAOYSA-N
XLogP3.71
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methyl-methylamino]propanoic acid
CID 122036947
2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl-methylamino]propanoic acid
CID 122036778
(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 8694047
(2R)-N-(3-chloro-2-methylphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanamide
CID 9494560
(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 8694700
2-[(5-ethyl-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 117041938
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 62637971
(2R)-N-(benzylcarbamoyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanamide
CID 9494696
N-(3-chloro-9,10-dioxoanthracen-2-yl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide
CID 42911487
1-[2-(2-chlorophenoxy)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 112970590
(2R)-2-[benzyl(methyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 32727323
4-[(2-chlorophenoxy)methyl]-1,2-dimethoxybenzene
CID 64763618

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methyl-methylamino]propanoic acid?
The IUPAC name of 2-[[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methyl-methylamino]propanoic acid (CID 122036777) is 2-[[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methyl-methylamino]propanoic acid?
The canonical SMILES for 2-[[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methyl-methylamino]propanoic acid is COc1cc(CN(C)C(C)C(=O)O)ccc1OCCOc1ccccc1Cl.
What is the InChIKey of 2-[[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methyl-methylamino]propanoic acid?
The InChIKey is FRAMBXPBZNCZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO5/c1-14(20(23)24)22(2)13-15-8-9-18(19(12-15)25-3)27-11-10-26-17-7-5-4-6-16(17)21/h4-9,12,14H,10-11,13H2,1-3H3,(H,23,24).
What are the key properties of 2-[[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methyl-methylamino]propanoic acid?
2-[[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methyl-methylamino]propanoic acid has a molecular weight of 393.87 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 122036777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).