N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]benzamide

C40H44F2N4O8 — CID 122436646

IUPACN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]benzamide
SMILESCOc1ccc(-c2nc(-c3cc(OC)c(OC)c(OC)c3)n(Cc3ccc(C(=O)NCCOCCOCCN)cc3)c2-c2ccc(OC)cc2F)c(F)c1
InChIInChI=1S/C40H44F2N4O8/c1-48-28-10-12-30(32(41)22-28)36-37(31-13-11-29(49-2)23-33(31)42)46(39(45-36)27-20-34(50-3)38(52-5)35(21-27)51-4)24-25-6-8-26(9-7-25)40(47)44-15-17-54-19-18-53-16-14-43/h6-13,20-23H,14-19,24,43H2,1-5H3,(H,44,47)
InChIKeyWSXQHJIAFOLVED-UHFFFAOYSA-N
MW746.81 g/mol
LogP5.98
Rot. Bonds19

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]benzamide

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]benzamide (PubChem CID 122436646) has the molecular formula C40H44F2N4O8 and a molecular weight of 746.81 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]benzamide
PubChem CID122436646
Molecular FormulaC40H44F2N4O8
Molecular Weight746.81 g/mol
Exact Mass746.31
IUPAC NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]benzamide
SMILESCOc1ccc(-c2nc(-c3cc(OC)c(OC)c(OC)c3)n(Cc3ccc(C(=O)NCCOCCOCCN)cc3)c2-c2ccc(OC)cc2F)c(F)c1
InChIInChI=1S/C40H44F2N4O8/c1-48-28-10-12-30(32(41)22-28)36-37(31-13-11-29(49-2)23-33(31)42)46(39(45-36)27-20-34(50-3)38(52-5)35(21-27)51-4)24-25-6-8-26(9-7-25)40(47)44-15-17-54-19-18-53-16-14-43/h6-13,20-23H,14-19,24,43H2,1-5H3,(H,44,47)
InChIKeyWSXQHJIAFOLVED-UHFFFAOYSA-N
XLogP5.98
TPSA137.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.81
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]benzamide?
The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]benzamide (CID 122436646) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]benzamide.
What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]benzamide?
The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]benzamide is COc1ccc(-c2nc(-c3cc(OC)c(OC)c(OC)c3)n(Cc3ccc(C(=O)NCCOCCOCCN)cc3)c2-c2ccc(OC)cc2F)c(F)c1.
What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]benzamide?
The InChIKey is WSXQHJIAFOLVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F2N4O8/c1-48-28-10-12-30(32(41)22-28)36-37(31-13-11-29(49-2)23-33(31)42)46(39(45-36)27-20-34(50-3)38(52-5)35(21-27)51-4)24-25-6-8-26(9-7-25)40(47)44-15-17-54-19-18-53-16-14-43/h6-13,20-23H,14-19,24,43H2,1-5H3,(H,44,47).
What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]benzamide?
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]benzamide has a molecular weight of 746.81 g/mol, XLogP of 5.98, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]benzamide is sourced from PubChem (CID 122436646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).