2-[2-chloro-4-[[2-hydroxyethyl(1H-imidazol-2-ylmethyl)amino]methyl]-6-methoxyphenoxy]acetic acid;formic acid

C17H22ClN3O7 — CID 154916913

IUPAC2-[2-chloro-4-[[2-hydroxyethyl(1H-imidazol-2-ylmethyl)amino]methyl]-6-methoxyphenoxy]acetic acid;formic acid
SMILESCOc1cc(CN(CCO)Cc2ncc[nH]2)cc(Cl)c1OCC(=O)O.O=CO
InChIInChI=1S/C16H20ClN3O5.CH2O2/c1-24-13-7-11(6-12(17)16(13)25-10-15(22)23)8-20(4-5-21)9-14-18-2-3-19-14;2-1-3/h2-3,6-7,21H,4-5,8-10H2,1H3,(H,18,19)(H,22,23);1H,(H,2,3)
InChIKeyUTECUDCNFBNQSM-UHFFFAOYSA-N
MW415.83 g/mol
LogP1.23
Rot. Bonds10

About 2-[2-chloro-4-[[2-hydroxyethyl(1H-imidazol-2-ylmethyl)amino]methyl]-6-methoxyphenoxy]acetic acid;formic acid

2-[2-chloro-4-[[2-hydroxyethyl(1H-imidazol-2-ylmethyl)amino]methyl]-6-methoxyphenoxy]acetic acid;formic acid (PubChem CID 154916913) has the molecular formula C17H22ClN3O7 and a molecular weight of 415.83 g/mol. Its IUPAC name is 2-[2-chloro-4-[[2-hydroxyethyl(1H-imidazol-2-ylmethyl)amino]methyl]-6-methoxyphenoxy]acetic acid;formic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[[2-hydroxyethyl(1H-imidazol-2-ylmethyl)amino]methyl]-6-methoxyphenoxy]acetic acid;formic acid
PubChem CID154916913
Molecular FormulaC17H22ClN3O7
Molecular Weight415.83 g/mol
Exact Mass415.11
IUPAC Name2-[2-chloro-4-[[2-hydroxyethyl(1H-imidazol-2-ylmethyl)amino]methyl]-6-methoxyphenoxy]acetic acid;formic acid
SMILESCOc1cc(CN(CCO)Cc2ncc[nH]2)cc(Cl)c1OCC(=O)O.O=CO
InChIInChI=1S/C16H20ClN3O5.CH2O2/c1-24-13-7-11(6-12(17)16(13)25-10-15(22)23)8-20(4-5-21)9-14-18-2-3-19-14;2-1-3/h2-3,6-7,21H,4-5,8-10H2,1H3,(H,18,19)(H,22,23);1H,(H,2,3)
InChIKeyUTECUDCNFBNQSM-UHFFFAOYSA-N
XLogP1.23
TPSA145.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-chloro-4-[[2-hydroxyethyl(1H-imidazol-2-ylmethyl)amino]methyl]-6-methoxyphenoxy]acetic acid;formic acid with MolForge

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Related Compounds

2-[1H-imidazol-2-ylmethyl-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]amino]ethanol
CID 135090272
2-[2-chloro-6-methoxy-4-[[methyl-[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]phenoxy]acetic acid
CID 99948041
3-chloro-N-(1H-imidazol-2-ylmethyl)-4,5-dimethoxy-N-methylbenzamide
CID 63928489
formic acid;2-[1H-imidazol-2-ylmethyl-[(2-phenylmethoxyphenyl)methyl]amino]ethanol
CID 154917736
2-(2-chloro-4-formyl-6-methoxyphenoxy)acetic acid
CID 957945
2-[benzyl(1H-imidazol-2-ylmethyl)amino]ethanol
CID 130159418
2-[2-chloro-4-(hydroxymethyl)-6-methoxyphenoxy]-N,N-dimethylacetamide
CID 28898382
2-[2-chloro-6-methoxy-4-[[methyl(pyrazin-2-ylmethyl)amino]methyl]phenoxy]acetamide
CID 77097544
2-[2-chloro-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetic acid
CID 102535900
2-[4-[[azetidin-3-yl(methyl)amino]methyl]-2-chloro-6-methoxyphenoxy]acetamide
CID 66186821
2-[2-chloro-4-[[3-(dimethylamino)propylamino]methyl]-6-methoxyphenoxy]acetamide;dihydrochloride
CID 17293104
3-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-methoxyphenyl]propanoic acid
CID 20985106

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[[2-hydroxyethyl(1H-imidazol-2-ylmethyl)amino]methyl]-6-methoxyphenoxy]acetic acid;formic acid?
The IUPAC name of 2-[2-chloro-4-[[2-hydroxyethyl(1H-imidazol-2-ylmethyl)amino]methyl]-6-methoxyphenoxy]acetic acid;formic acid (CID 154916913) is 2-[2-chloro-4-[[2-hydroxyethyl(1H-imidazol-2-ylmethyl)amino]methyl]-6-methoxyphenoxy]acetic acid;formic acid.
What is the SMILES notation for 2-[2-chloro-4-[[2-hydroxyethyl(1H-imidazol-2-ylmethyl)amino]methyl]-6-methoxyphenoxy]acetic acid;formic acid?
The canonical SMILES for 2-[2-chloro-4-[[2-hydroxyethyl(1H-imidazol-2-ylmethyl)amino]methyl]-6-methoxyphenoxy]acetic acid;formic acid is COc1cc(CN(CCO)Cc2ncc[nH]2)cc(Cl)c1OCC(=O)O.O=CO.
What is the InChIKey of 2-[2-chloro-4-[[2-hydroxyethyl(1H-imidazol-2-ylmethyl)amino]methyl]-6-methoxyphenoxy]acetic acid;formic acid?
The InChIKey is UTECUDCNFBNQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O5.CH2O2/c1-24-13-7-11(6-12(17)16(13)25-10-15(22)23)8-20(4-5-21)9-14-18-2-3-19-14;2-1-3/h2-3,6-7,21H,4-5,8-10H2,1H3,(H,18,19)(H,22,23);1H,(H,2,3).
What are the key properties of 2-[2-chloro-4-[[2-hydroxyethyl(1H-imidazol-2-ylmethyl)amino]methyl]-6-methoxyphenoxy]acetic acid;formic acid?
2-[2-chloro-4-[[2-hydroxyethyl(1H-imidazol-2-ylmethyl)amino]methyl]-6-methoxyphenoxy]acetic acid;formic acid has a molecular weight of 415.83 g/mol, XLogP of 1.23, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[[2-hydroxyethyl(1H-imidazol-2-ylmethyl)amino]methyl]-6-methoxyphenoxy]acetic acid;formic acid is sourced from PubChem (CID 154916913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).