1-butyl-N-[(3-chlorophenyl)methyl]-5-(4-ethoxyphenyl)imidazol-2-amine;oxalic acid

C24H28ClN3O5 — CID 146051200

IUPAC1-butyl-N-[(3-chlorophenyl)methyl]-5-(4-ethoxyphenyl)imidazol-2-amine;oxalic acid
SMILESCCCCn1c(-c2ccc(OCC)cc2)cnc1NCc1cccc(Cl)c1.O=C(O)C(=O)O
InChIInChI=1S/C22H26ClN3O.C2H2O4/c1-3-5-13-26-21(18-9-11-20(12-10-18)27-4-2)16-25-22(26)24-15-17-7-6-8-19(23)14-17;3-1(4)2(5)6/h6-12,14,16H,3-5,13,15H2,1-2H3,(H,24,25);(H,3,4)(H,5,6)
InChIKeyRAWKXWVCQXAACC-UHFFFAOYSA-N
MW473.96 g/mol
LogP5.17
Rot. Bonds9

About 1-butyl-N-[(3-chlorophenyl)methyl]-5-(4-ethoxyphenyl)imidazol-2-amine;oxalic acid

1-butyl-N-[(3-chlorophenyl)methyl]-5-(4-ethoxyphenyl)imidazol-2-amine;oxalic acid (PubChem CID 146051200) has the molecular formula C24H28ClN3O5 and a molecular weight of 473.96 g/mol. Its IUPAC name is 1-butyl-N-[(3-chlorophenyl)methyl]-5-(4-ethoxyphenyl)imidazol-2-amine;oxalic acid.

Molecular Properties

Compound Name1-butyl-N-[(3-chlorophenyl)methyl]-5-(4-ethoxyphenyl)imidazol-2-amine;oxalic acid
PubChem CID146051200
Molecular FormulaC24H28ClN3O5
Molecular Weight473.96 g/mol
Exact Mass473.17
IUPAC Name1-butyl-N-[(3-chlorophenyl)methyl]-5-(4-ethoxyphenyl)imidazol-2-amine;oxalic acid
SMILESCCCCn1c(-c2ccc(OCC)cc2)cnc1NCc1cccc(Cl)c1.O=C(O)C(=O)O
InChIInChI=1S/C22H26ClN3O.C2H2O4/c1-3-5-13-26-21(18-9-11-20(12-10-18)27-4-2)16-25-22(26)24-15-17-7-6-8-19(23)14-17;3-1(4)2(5)6/h6-12,14,16H,3-5,13,15H2,1-2H3,(H,24,25);(H,3,4)(H,5,6)
InChIKeyRAWKXWVCQXAACC-UHFFFAOYSA-N
XLogP5.17
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.96
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-5-(4-ethoxyphenyl)-1-methylimidazol-2-amine;oxalic acid
CID 163326908
5-(4-ethoxyphenyl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid
CID 163326916
N-[(3-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-methylimidazol-2-amine;oxalic acid
CID 163326888
4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol;oxalic acid
CID 163327411
5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine;oxalic acid
CID 650426
5-(3-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-1-methylimidazol-2-amine;oxalic acid
CID 126468009
5-(4-chlorophenyl)-1-(2-methoxyethyl)-N-[(3-phenylmethoxyphenyl)methyl]imidazol-2-amine
CID 4691572
N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5-(4-phenylphenyl)imidazol-2-amine;oxalic acid
CID 163327719
5-(3-methoxyphenyl)-1-methyl-N-[(3-phenoxyphenyl)methyl]imidazol-2-amine;oxalic acid
CID 163327777
N-[(3-bromophenyl)methyl]-1-methyl-5-(4-methylphenyl)imidazol-2-amine;oxalic acid
CID 163327530
4-chloro-2-[[[1-(2-methoxyethyl)-5-phenylimidazol-2-yl]amino]methyl]phenol;oxalic acid
CID 163327011
3-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol
CID 5151576

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[(3-chlorophenyl)methyl]-5-(4-ethoxyphenyl)imidazol-2-amine;oxalic acid?
The IUPAC name of 1-butyl-N-[(3-chlorophenyl)methyl]-5-(4-ethoxyphenyl)imidazol-2-amine;oxalic acid (CID 146051200) is 1-butyl-N-[(3-chlorophenyl)methyl]-5-(4-ethoxyphenyl)imidazol-2-amine;oxalic acid.
What is the SMILES notation for 1-butyl-N-[(3-chlorophenyl)methyl]-5-(4-ethoxyphenyl)imidazol-2-amine;oxalic acid?
The canonical SMILES for 1-butyl-N-[(3-chlorophenyl)methyl]-5-(4-ethoxyphenyl)imidazol-2-amine;oxalic acid is CCCCn1c(-c2ccc(OCC)cc2)cnc1NCc1cccc(Cl)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-butyl-N-[(3-chlorophenyl)methyl]-5-(4-ethoxyphenyl)imidazol-2-amine;oxalic acid?
The InChIKey is RAWKXWVCQXAACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O.C2H2O4/c1-3-5-13-26-21(18-9-11-20(12-10-18)27-4-2)16-25-22(26)24-15-17-7-6-8-19(23)14-17;3-1(4)2(5)6/h6-12,14,16H,3-5,13,15H2,1-2H3,(H,24,25);(H,3,4)(H,5,6).
What are the key properties of 1-butyl-N-[(3-chlorophenyl)methyl]-5-(4-ethoxyphenyl)imidazol-2-amine;oxalic acid?
1-butyl-N-[(3-chlorophenyl)methyl]-5-(4-ethoxyphenyl)imidazol-2-amine;oxalic acid has a molecular weight of 473.96 g/mol, XLogP of 5.17, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[(3-chlorophenyl)methyl]-5-(4-ethoxyphenyl)imidazol-2-amine;oxalic acid is sourced from PubChem (CID 146051200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).