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

C39H42F2N4O7 — CID 122436673

IUPACN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dimethoxyphenyl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide
SMILESCOc1cc(OC)cc(-c2nc(-c3ccc(OC)cc3F)c(-c3ccc(OC)cc3F)n2Cc2ccc(C(=O)NCCOCCOCCN)cc2)c1
InChIInChI=1S/C39H42F2N4O7/c1-47-28-9-11-32(34(40)22-28)36-37(33-12-10-29(48-2)23-35(33)41)45(38(44-36)27-19-30(49-3)21-31(20-27)50-4)24-25-5-7-26(8-6-25)39(46)43-14-16-52-18-17-51-15-13-42/h5-12,19-23H,13-18,24,42H2,1-4H3,(H,43,46)
InChIKeyXXLSCINEKBKBRX-UHFFFAOYSA-N
MW716.78 g/mol
LogP5.97
Rot. Bonds18

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dimethoxyphenyl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide (PubChem CID 122436673) has the molecular formula C39H42F2N4O7 and a molecular weight of 716.78 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dimethoxyphenyl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dimethoxyphenyl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide
PubChem CID122436673
Molecular FormulaC39H42F2N4O7
Molecular Weight716.78 g/mol
Exact Mass716.30
IUPAC NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dimethoxyphenyl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide
SMILESCOc1cc(OC)cc(-c2nc(-c3ccc(OC)cc3F)c(-c3ccc(OC)cc3F)n2Cc2ccc(C(=O)NCCOCCOCCN)cc2)c1
InChIInChI=1S/C39H42F2N4O7/c1-47-28-9-11-32(34(40)22-28)36-37(33-12-10-29(48-2)23-35(33)41)45(38(44-36)27-19-30(49-3)21-31(20-27)50-4)24-25-5-7-26(8-6-25)39(46)43-14-16-52-18-17-51-15-13-42/h5-12,19-23H,13-18,24,42H2,1-4H3,(H,43,46)
InChIKeyXXLSCINEKBKBRX-UHFFFAOYSA-N
XLogP5.97
TPSA128.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.78
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[[2-(3,5-dimethoxyphenyl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide?
The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dimethoxyphenyl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide (CID 122436673) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dimethoxyphenyl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide.
What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dimethoxyphenyl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide?
The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dimethoxyphenyl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide is COc1cc(OC)cc(-c2nc(-c3ccc(OC)cc3F)c(-c3ccc(OC)cc3F)n2Cc2ccc(C(=O)NCCOCCOCCN)cc2)c1.
What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dimethoxyphenyl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide?
The InChIKey is XXLSCINEKBKBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F2N4O7/c1-47-28-9-11-32(34(40)22-28)36-37(33-12-10-29(48-2)23-35(33)41)45(38(44-36)27-19-30(49-3)21-31(20-27)50-4)24-25-5-7-26(8-6-25)39(46)43-14-16-52-18-17-51-15-13-42/h5-12,19-23H,13-18,24,42H2,1-4H3,(H,43,46).
What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dimethoxyphenyl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide?
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dimethoxyphenyl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide has a molecular weight of 716.78 g/mol, XLogP of 5.97, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dimethoxyphenyl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide is sourced from PubChem (CID 122436673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).