N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-5-(3-fluoro-4-methoxyphenyl)-4-methylimidazol-1-yl]methyl]benzamide

C38H39FN4O4 — CID 138463195

IUPACN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-5-(3-fluoro-4-methoxyphenyl)-4-methylimidazol-1-yl]methyl]benzamide
SMILESCOc1ccc(-c2c(C)nc(-c3ccc4c(c3)-c3ccccc3C4)n2Cc2ccc(C(=O)NCCOCCOCCN)cc2)cc1F
InChIInChI=1S/C38H39FN4O4/c1-25-36(30-13-14-35(45-2)34(39)23-30)43(37(42-25)31-12-11-29-21-28-5-3-4-6-32(28)33(29)22-31)24-26-7-9-27(10-8-26)38(44)41-16-18-47-20-19-46-17-15-40/h3-14,22-23H,15-21,24,40H2,1-2H3,(H,41,44)
InChIKeyYNVYFCCJMFLBJT-UHFFFAOYSA-N
MW634.75 g/mol
LogP6.01
Rot. Bonds14

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-5-(3-fluoro-4-methoxyphenyl)-4-methylimidazol-1-yl]methyl]benzamide

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-5-(3-fluoro-4-methoxyphenyl)-4-methylimidazol-1-yl]methyl]benzamide (PubChem CID 138463195) has the molecular formula C38H39FN4O4 and a molecular weight of 634.75 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-5-(3-fluoro-4-methoxyphenyl)-4-methylimidazol-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-5-(3-fluoro-4-methoxyphenyl)-4-methylimidazol-1-yl]methyl]benzamide
PubChem CID138463195
Molecular FormulaC38H39FN4O4
Molecular Weight634.75 g/mol
Exact Mass634.30
IUPAC NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-5-(3-fluoro-4-methoxyphenyl)-4-methylimidazol-1-yl]methyl]benzamide
SMILESCOc1ccc(-c2c(C)nc(-c3ccc4c(c3)-c3ccccc3C4)n2Cc2ccc(C(=O)NCCOCCOCCN)cc2)cc1F
InChIInChI=1S/C38H39FN4O4/c1-25-36(30-13-14-35(45-2)34(39)23-30)43(37(42-25)31-12-11-29-21-28-5-3-4-6-32(28)33(29)22-31)24-26-7-9-27(10-8-26)38(44)41-16-18-47-20-19-46-17-15-40/h3-14,22-23H,15-21,24,40H2,1-2H3,(H,41,44)
InChIKeyYNVYFCCJMFLBJT-UHFFFAOYSA-N
XLogP6.01
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.75
LogP ≤ 56.01
H-Bond Donors ≤ 52
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-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-5-(3-fluoro-4-methoxyphenyl)-4-methylimidazol-1-yl]methyl]benzamide?
The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-5-(3-fluoro-4-methoxyphenyl)-4-methylimidazol-1-yl]methyl]benzamide (CID 138463195) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-5-(3-fluoro-4-methoxyphenyl)-4-methylimidazol-1-yl]methyl]benzamide.
What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-5-(3-fluoro-4-methoxyphenyl)-4-methylimidazol-1-yl]methyl]benzamide?
The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-5-(3-fluoro-4-methoxyphenyl)-4-methylimidazol-1-yl]methyl]benzamide is COc1ccc(-c2c(C)nc(-c3ccc4c(c3)-c3ccccc3C4)n2Cc2ccc(C(=O)NCCOCCOCCN)cc2)cc1F.
What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-5-(3-fluoro-4-methoxyphenyl)-4-methylimidazol-1-yl]methyl]benzamide?
The InChIKey is YNVYFCCJMFLBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39FN4O4/c1-25-36(30-13-14-35(45-2)34(39)23-30)43(37(42-25)31-12-11-29-21-28-5-3-4-6-32(28)33(29)22-31)24-26-7-9-27(10-8-26)38(44)41-16-18-47-20-19-46-17-15-40/h3-14,22-23H,15-21,24,40H2,1-2H3,(H,41,44).
What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-5-(3-fluoro-4-methoxyphenyl)-4-methylimidazol-1-yl]methyl]benzamide?
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-5-(3-fluoro-4-methoxyphenyl)-4-methylimidazol-1-yl]methyl]benzamide has a molecular weight of 634.75 g/mol, XLogP of 6.01, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-5-(3-fluoro-4-methoxyphenyl)-4-methylimidazol-1-yl]methyl]benzamide is sourced from PubChem (CID 138463195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).