2-(3-chloro-4-methoxyphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid

C16H20ClN3O3 — CID 72837719

IUPAC2-(3-chloro-4-methoxyphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid
SMILESCOc1ccc(C(C(=O)O)N(C)CCn2ccnc2C)cc1Cl
InChIInChI=1S/C16H20ClN3O3/c1-11-18-6-7-20(11)9-8-19(2)15(16(21)22)12-4-5-14(23-3)13(17)10-12/h4-7,10,15H,8-9H2,1-3H3,(H,21,22)
InChIKeyTUFKQPYQZXDLIG-UHFFFAOYSA-N
MW337.81 g/mol
LogP2.61
Rot. Bonds7

About 2-(3-chloro-4-methoxyphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid

2-(3-chloro-4-methoxyphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid (PubChem CID 72837719) has the molecular formula C16H20ClN3O3 and a molecular weight of 337.81 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid
PubChem CID72837719
Molecular FormulaC16H20ClN3O3
Molecular Weight337.81 g/mol
Exact Mass337.12
IUPAC Name2-(3-chloro-4-methoxyphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid
SMILESCOc1ccc(C(C(=O)O)N(C)CCn2ccnc2C)cc1Cl
InChIInChI=1S/C16H20ClN3O3/c1-11-18-6-7-20(11)9-8-19(2)15(16(21)22)12-4-5-14(23-3)13(17)10-12/h4-7,10,15H,8-9H2,1-3H3,(H,21,22)
InChIKeyTUFKQPYQZXDLIG-UHFFFAOYSA-N
XLogP2.61
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(3-chloro-4-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
CID 97190063
2-(3,4-dimethoxyphenyl)-2-[methyl(2-piperidin-1-ylethyl)amino]acetic acid
CID 72853536
2-(3-chloro-4-methoxyphenyl)-2-[(1-ethylimidazole-2-carbonyl)amino]acetic acid
CID 167927222
2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid
CID 61493400
2-(3-chloro-4-methoxyphenyl)-2-ethoxyacetic acid
CID 116769331
2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-1-pyrrolidin-1-ylpropan-1-one
CID 91829700
1-(3-fluoro-4-methoxyphenyl)-2-(2-methylimidazol-1-yl)ethanol
CID 110902796
3-(3-chloro-4-methoxyphenyl)-3-hydroxy-2-methylpropanoic acid
CID 65026320
2-(3-chloro-4-methoxyphenyl)-1-methylimidazole
CID 146601290
(2S)-2-(2-chloro-4-fluorophenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]propanamide
CID 95625436
3-amino-3-(3-chloro-4-methoxyphenyl)propanoic acid
CID 6484258
3-amino-3-(3-chloro-4-methoxyphenyl)-N,N-dimethylpropanamide
CID 116850280

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid (CID 72837719) is 2-(3-chloro-4-methoxyphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid is COc1ccc(C(C(=O)O)N(C)CCn2ccnc2C)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid?
The InChIKey is TUFKQPYQZXDLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O3/c1-11-18-6-7-20(11)9-8-19(2)15(16(21)22)12-4-5-14(23-3)13(17)10-12/h4-7,10,15H,8-9H2,1-3H3,(H,21,22).
What are the key properties of 2-(3-chloro-4-methoxyphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid?
2-(3-chloro-4-methoxyphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid has a molecular weight of 337.81 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid is sourced from PubChem (CID 72837719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).