2-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]acetic acid

C18H20ClNO4 — CID 66530272

IUPAC2-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]acetic acid
SMILESCOc1cc(CNCC(=O)O)c(Cl)cc1OCc1ccccc1C
InChIInChI=1S/C18H20ClNO4/c1-12-5-3-4-6-13(12)11-24-17-8-15(19)14(7-16(17)23-2)9-20-10-18(21)22/h3-8,20H,9-11H2,1-2H3,(H,21,22)
InChIKeyBDJPEDWFDFKLSI-UHFFFAOYSA-N
MW349.81 g/mol
LogP3.41
Rot. Bonds8

About 2-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]acetic acid

2-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]acetic acid (PubChem CID 66530272) has the molecular formula C18H20ClNO4 and a molecular weight of 349.81 g/mol. Its IUPAC name is 2-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]acetic acid
PubChem CID66530272
Molecular FormulaC18H20ClNO4
Molecular Weight349.81 g/mol
Exact Mass349.11
IUPAC Name2-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]acetic acid
SMILESCOc1cc(CNCC(=O)O)c(Cl)cc1OCc1ccccc1C
InChIInChI=1S/C18H20ClNO4/c1-12-5-3-4-6-13(12)11-24-17-8-15(19)14(7-16(17)23-2)9-20-10-18(21)22/h3-8,20H,9-11H2,1-2H3,(H,21,22)
InChIKeyBDJPEDWFDFKLSI-UHFFFAOYSA-N
XLogP3.41
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.81
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine
CID 66530240
3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid
CID 66540433
2-chloro-4-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
CID 66540453
3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
CID 66540182
N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66530237
N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-piperidin-4-ylmethanamine
CID 66537699
N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 66530230
2-[(4,5-dimethoxy-2-methylphenyl)methylamino]acetic acid
CID 43465736
2-[2-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethylamino]ethanol
CID 66537211
N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-1-amine
CID 66531861
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(2-phenylmethoxyphenyl)methanamine
CID 54855813
5-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
CID 66540229

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]acetic acid?
The IUPAC name of 2-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]acetic acid (CID 66530272) is 2-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]acetic acid?
The canonical SMILES for 2-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]acetic acid is COc1cc(CNCC(=O)O)c(Cl)cc1OCc1ccccc1C.
What is the InChIKey of 2-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]acetic acid?
The InChIKey is BDJPEDWFDFKLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO4/c1-12-5-3-4-6-13(12)11-24-17-8-15(19)14(7-16(17)23-2)9-20-10-18(21)22/h3-8,20H,9-11H2,1-2H3,(H,21,22).
What are the key properties of 2-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]acetic acid?
2-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]acetic acid has a molecular weight of 349.81 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]acetic acid is sourced from PubChem (CID 66530272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).