N-[2-[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]ethyl]-4-imidazol-1-ylbenzamide

C24H30N4O4 — CID 14739880

IUPACN-[2-[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]ethyl]-4-imidazol-1-ylbenzamide
SMILESCOCCc1ccc(OCC(O)CNCCNC(=O)c2ccc(-n3ccnc3)cc2)cc1
InChIInChI=1S/C24H30N4O4/c1-31-15-10-19-2-8-23(9-3-19)32-17-22(29)16-25-11-12-27-24(30)20-4-6-21(7-5-20)28-14-13-26-18-28/h2-9,13-14,18,22,25,29H,10-12,15-17H2,1H3,(H,27,30)
InChIKeyUNEPTPUBKUXFLT-UHFFFAOYSA-N
MW438.53 g/mol
LogP1.82
Rot. Bonds13

About N-[2-[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]ethyl]-4-imidazol-1-ylbenzamide

N-[2-[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]ethyl]-4-imidazol-1-ylbenzamide (PubChem CID 14739880) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-[2-[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]ethyl]-4-imidazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[2-[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]ethyl]-4-imidazol-1-ylbenzamide
PubChem CID14739880
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC NameN-[2-[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]ethyl]-4-imidazol-1-ylbenzamide
SMILESCOCCc1ccc(OCC(O)CNCCNC(=O)c2ccc(-n3ccnc3)cc2)cc1
InChIInChI=1S/C24H30N4O4/c1-31-15-10-19-2-8-23(9-3-19)32-17-22(29)16-25-11-12-27-24(30)20-4-6-21(7-5-20)28-14-13-26-18-28/h2-9,13-14,18,22,25,29H,10-12,15-17H2,1H3,(H,27,30)
InChIKeyUNEPTPUBKUXFLT-UHFFFAOYSA-N
XLogP1.82
TPSA97.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]ethyl]-4-imidazol-1-ylbenzamide?
The IUPAC name of N-[2-[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]ethyl]-4-imidazol-1-ylbenzamide (CID 14739880) is N-[2-[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]ethyl]-4-imidazol-1-ylbenzamide.
What is the SMILES notation for N-[2-[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]ethyl]-4-imidazol-1-ylbenzamide?
The canonical SMILES for N-[2-[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]ethyl]-4-imidazol-1-ylbenzamide is COCCc1ccc(OCC(O)CNCCNC(=O)c2ccc(-n3ccnc3)cc2)cc1.
What is the InChIKey of N-[2-[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]ethyl]-4-imidazol-1-ylbenzamide?
The InChIKey is UNEPTPUBKUXFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-31-15-10-19-2-8-23(9-3-19)32-17-22(29)16-25-11-12-27-24(30)20-4-6-21(7-5-20)28-14-13-26-18-28/h2-9,13-14,18,22,25,29H,10-12,15-17H2,1H3,(H,27,30).
What are the key properties of N-[2-[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]ethyl]-4-imidazol-1-ylbenzamide?
N-[2-[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]ethyl]-4-imidazol-1-ylbenzamide has a molecular weight of 438.53 g/mol, XLogP of 1.82, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]ethyl]-4-imidazol-1-ylbenzamide is sourced from PubChem (CID 14739880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).