4-chloro-2-[[[1-(2-methoxyethyl)-5-phenylimidazol-2-yl]amino]methyl]phenol;oxalic acid

C21H22ClN3O6 — CID 163327011

IUPAC4-chloro-2-[[[1-(2-methoxyethyl)-5-phenylimidazol-2-yl]amino]methyl]phenol;oxalic acid
SMILESCOCCn1c(-c2ccccc2)cnc1NCc1cc(Cl)ccc1O.O=C(O)C(=O)O
InChIInChI=1S/C19H20ClN3O2.C2H2O4/c1-25-10-9-23-17(14-5-3-2-4-6-14)13-22-19(23)21-12-15-11-16(20)7-8-18(15)24;3-1(4)2(5)6/h2-8,11,13,24H,9-10,12H2,1H3,(H,21,22);(H,3,4)(H,5,6)
InChIKeyNNVYPXQNVFCALU-UHFFFAOYSA-N
MW447.88 g/mol
LogP3.32
Rot. Bonds7

About 4-chloro-2-[[[1-(2-methoxyethyl)-5-phenylimidazol-2-yl]amino]methyl]phenol;oxalic acid

4-chloro-2-[[[1-(2-methoxyethyl)-5-phenylimidazol-2-yl]amino]methyl]phenol;oxalic acid (PubChem CID 163327011) has the molecular formula C21H22ClN3O6 and a molecular weight of 447.88 g/mol. Its IUPAC name is 4-chloro-2-[[[1-(2-methoxyethyl)-5-phenylimidazol-2-yl]amino]methyl]phenol;oxalic acid.

Molecular Properties

Compound Name4-chloro-2-[[[1-(2-methoxyethyl)-5-phenylimidazol-2-yl]amino]methyl]phenol;oxalic acid
PubChem CID163327011
Molecular FormulaC21H22ClN3O6
Molecular Weight447.88 g/mol
Exact Mass447.12
IUPAC Name4-chloro-2-[[[1-(2-methoxyethyl)-5-phenylimidazol-2-yl]amino]methyl]phenol;oxalic acid
SMILESCOCCn1c(-c2ccccc2)cnc1NCc1cc(Cl)ccc1O.O=C(O)C(=O)O
InChIInChI=1S/C19H20ClN3O2.C2H2O4/c1-25-10-9-23-17(14-5-3-2-4-6-14)13-22-19(23)21-12-15-11-16(20)7-8-18(15)24;3-1(4)2(5)6/h2-8,11,13,24H,9-10,12H2,1H3,(H,21,22);(H,3,4)(H,5,6)
InChIKeyNNVYPXQNVFCALU-UHFFFAOYSA-N
XLogP3.32
TPSA133.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.88
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-4-chlorophenol;oxalic acid
CID 163327436
4-chloro-2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid
CID 146051212
5-(4-chlorophenyl)-1-(2-methoxyethyl)-N-[(2,3,4-trimethoxyphenyl)methyl]imidazol-2-amine
CID 3884020
5-(4-chlorophenyl)-1-(2-methoxyethyl)-N-[(3-phenylmethoxyphenyl)methyl]imidazol-2-amine
CID 4691572
2-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid
CID 163327488
2-[[[1-methyl-5-(4-phenylphenyl)imidazol-2-yl]amino]methyl]phenol
CID 3533703
N-[(2,3-dichlorophenyl)methyl]-5-(4-fluorophenyl)-1-(2-methoxyethyl)imidazol-2-amine
CID 4034868
4-[[[5-(4-fluorophenyl)-1-(2-methoxyethyl)imidazol-2-yl]amino]methyl]-2-methoxyphenol
CID 3284600
2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid
CID 163326889
N-[(2,6-dichlorophenyl)methyl]-1-methyl-5-phenylimidazol-2-amine;oxalic acid
CID 163327080
4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol;oxalic acid
CID 163327411
1-butyl-N-[(3-chlorophenyl)methyl]-5-(4-ethoxyphenyl)imidazol-2-amine;oxalic acid
CID 146051200

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[[1-(2-methoxyethyl)-5-phenylimidazol-2-yl]amino]methyl]phenol;oxalic acid?
The IUPAC name of 4-chloro-2-[[[1-(2-methoxyethyl)-5-phenylimidazol-2-yl]amino]methyl]phenol;oxalic acid (CID 163327011) is 4-chloro-2-[[[1-(2-methoxyethyl)-5-phenylimidazol-2-yl]amino]methyl]phenol;oxalic acid.
What is the SMILES notation for 4-chloro-2-[[[1-(2-methoxyethyl)-5-phenylimidazol-2-yl]amino]methyl]phenol;oxalic acid?
The canonical SMILES for 4-chloro-2-[[[1-(2-methoxyethyl)-5-phenylimidazol-2-yl]amino]methyl]phenol;oxalic acid is COCCn1c(-c2ccccc2)cnc1NCc1cc(Cl)ccc1O.O=C(O)C(=O)O.
What is the InChIKey of 4-chloro-2-[[[1-(2-methoxyethyl)-5-phenylimidazol-2-yl]amino]methyl]phenol;oxalic acid?
The InChIKey is NNVYPXQNVFCALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2.C2H2O4/c1-25-10-9-23-17(14-5-3-2-4-6-14)13-22-19(23)21-12-15-11-16(20)7-8-18(15)24;3-1(4)2(5)6/h2-8,11,13,24H,9-10,12H2,1H3,(H,21,22);(H,3,4)(H,5,6).
What are the key properties of 4-chloro-2-[[[1-(2-methoxyethyl)-5-phenylimidazol-2-yl]amino]methyl]phenol;oxalic acid?
4-chloro-2-[[[1-(2-methoxyethyl)-5-phenylimidazol-2-yl]amino]methyl]phenol;oxalic acid has a molecular weight of 447.88 g/mol, XLogP of 3.32, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[[1-(2-methoxyethyl)-5-phenylimidazol-2-yl]amino]methyl]phenol;oxalic acid is sourced from PubChem (CID 163327011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).