1-[2-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]imidazole-4-carboxamide

C24H27Cl2N5O3 — CID 76586687

IUPAC1-[2-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]imidazole-4-carboxamide
SMILESNC(=O)c1cn(CCN2CCN(c3ccc(OCCO)cc3Cl)C(c3ccc(Cl)cc3)C2)cn1
InChIInChI=1S/C24H27Cl2N5O3/c25-18-3-1-17(2-4-18)23-15-29(7-8-30-14-21(24(27)33)28-16-30)9-10-31(23)22-6-5-19(13-20(22)26)34-12-11-32/h1-6,13-14,16,23,32H,7-12,15H2,(H2,27,33)
InChIKeyLYKRPBPENHGRNR-UHFFFAOYSA-N
MW504.42 g/mol
LogP3.22
Rot. Bonds9

About 1-[2-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]imidazole-4-carboxamide

1-[2-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]imidazole-4-carboxamide (PubChem CID 76586687) has the molecular formula C24H27Cl2N5O3 and a molecular weight of 504.42 g/mol. Its IUPAC name is 1-[2-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]imidazole-4-carboxamide
PubChem CID76586687
Molecular FormulaC24H27Cl2N5O3
Molecular Weight504.42 g/mol
Exact Mass503.15
IUPAC Name1-[2-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]imidazole-4-carboxamide
SMILESNC(=O)c1cn(CCN2CCN(c3ccc(OCCO)cc3Cl)C(c3ccc(Cl)cc3)C2)cn1
InChIInChI=1S/C24H27Cl2N5O3/c25-18-3-1-17(2-4-18)23-15-29(7-8-30-14-21(24(27)33)28-16-30)9-10-31(23)22-6-5-19(13-20(22)26)34-12-11-32/h1-6,13-14,16,23,32H,7-12,15H2,(H2,27,33)
InChIKeyLYKRPBPENHGRNR-UHFFFAOYSA-N
XLogP3.22
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methoxyphenyl)piperazin-1-yl]-[3-[(1R)-1-phenylethyl]imidazol-4-yl]methanone
CID 162657867
US8835436, Example 133
CID 66889138
Piperazine derivative 1
CID 57662641
3-[(4-Chlorophenyl)methyl]-7-ethyl-2-(3-fluoro-4-propan-2-yloxyanilino)purin-6-one
CID 121389884
3-[(4-Chlorophenyl)methyl]-2-[4-(2,2-difluoroethoxy)anilino]-7-ethylpurin-6-one
CID 121389894
3-[(4-Chlorophenyl)methyl]-7-ethyl-2-[4-(2,2,2-trifluoroethoxy)anilino]purin-6-one
CID 121389919
3-[(4-Chlorophenyl)methyl]-2-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-7-methylpurin-6-one
CID 121389921
3-[(4-chlorophenyl)methyl]-7-ethyl-2-[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyanilino]purin-6-one
CID 121389927
3-[(4-Chlorophenyl)methyl]-2-(4-pyridin-2-yloxyanilino)-7-(2,2,2-trifluoroethyl)purin-6-one
CID 121389930
3-[(4-Chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)anilino]-7-ethylpurin-6-one
CID 121389935
3-[(4-chlorophenyl)methyl]-7-ethyl-2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyanilino]purin-6-one
CID 121389936
3-[(4-Chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)-3-fluoroanilino]-7-ethylpurin-6-one
CID 121389937

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]imidazole-4-carboxamide?
The IUPAC name of 1-[2-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]imidazole-4-carboxamide (CID 76586687) is 1-[2-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]imidazole-4-carboxamide.
What is the SMILES notation for 1-[2-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]imidazole-4-carboxamide?
The canonical SMILES for 1-[2-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]imidazole-4-carboxamide is NC(=O)c1cn(CCN2CCN(c3ccc(OCCO)cc3Cl)C(c3ccc(Cl)cc3)C2)cn1.
What is the InChIKey of 1-[2-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]imidazole-4-carboxamide?
The InChIKey is LYKRPBPENHGRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N5O3/c25-18-3-1-17(2-4-18)23-15-29(7-8-30-14-21(24(27)33)28-16-30)9-10-31(23)22-6-5-19(13-20(22)26)34-12-11-32/h1-6,13-14,16,23,32H,7-12,15H2,(H2,27,33).
What are the key properties of 1-[2-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]imidazole-4-carboxamide?
1-[2-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]imidazole-4-carboxamide has a molecular weight of 504.42 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]imidazole-4-carboxamide is sourced from PubChem (CID 76586687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).