N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-4-(4-hydroxy-3-methylphenyl)-5-(4-methoxy-3-methylphenyl)imidazol-1-yl]methyl]benzamide

C45H46N4O5 — CID 138463392

IUPACN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-4-(4-hydroxy-3-methylphenyl)-5-(4-methoxy-3-methylphenyl)imidazol-1-yl]methyl]benzamide
SMILESCOc1ccc(-c2c(-c3ccc(O)c(C)c3)nc(-c3ccc4c(c3)-c3ccccc3C4)n2Cc2ccc(C(=O)NCCOCCOCCN)cc2)cc1C
InChIInChI=1S/C45H46N4O5/c1-29-24-35(14-16-40(29)50)42-43(36-15-17-41(52-3)30(2)25-36)49(44(48-42)37-13-12-34-26-33-6-4-5-7-38(33)39(34)27-37)28-31-8-10-32(11-9-31)45(51)47-19-21-54-23-22-53-20-18-46/h4-17,24-25,27,50H,18-23,26,28,46H2,1-3H3,(H,47,51)
InChIKeyWRNKNTSEHRVVBH-UHFFFAOYSA-N
MW722.89 g/mol
LogP7.56
Rot. Bonds15

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-4-(4-hydroxy-3-methylphenyl)-5-(4-methoxy-3-methylphenyl)imidazol-1-yl]methyl]benzamide

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-4-(4-hydroxy-3-methylphenyl)-5-(4-methoxy-3-methylphenyl)imidazol-1-yl]methyl]benzamide (PubChem CID 138463392) has the molecular formula C45H46N4O5 and a molecular weight of 722.89 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-4-(4-hydroxy-3-methylphenyl)-5-(4-methoxy-3-methylphenyl)imidazol-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-4-(4-hydroxy-3-methylphenyl)-5-(4-methoxy-3-methylphenyl)imidazol-1-yl]methyl]benzamide
PubChem CID138463392
Molecular FormulaC45H46N4O5
Molecular Weight722.89 g/mol
Exact Mass722.35
IUPAC NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-4-(4-hydroxy-3-methylphenyl)-5-(4-methoxy-3-methylphenyl)imidazol-1-yl]methyl]benzamide
SMILESCOc1ccc(-c2c(-c3ccc(O)c(C)c3)nc(-c3ccc4c(c3)-c3ccccc3C4)n2Cc2ccc(C(=O)NCCOCCOCCN)cc2)cc1C
InChIInChI=1S/C45H46N4O5/c1-29-24-35(14-16-40(29)50)42-43(36-15-17-41(52-3)30(2)25-36)49(44(48-42)37-13-12-34-26-33-6-4-5-7-38(33)39(34)27-37)28-31-8-10-32(11-9-31)45(51)47-19-21-54-23-22-53-20-18-46/h4-17,24-25,27,50H,18-23,26,28,46H2,1-3H3,(H,47,51)
InChIKeyWRNKNTSEHRVVBH-UHFFFAOYSA-N
XLogP7.56
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.89
LogP ≤ 57.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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)-4-(4-hydroxy-3-methylphenyl)-5-(4-methoxy-3-methylphenyl)imidazol-1-yl]methyl]benzamide?
The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-4-(4-hydroxy-3-methylphenyl)-5-(4-methoxy-3-methylphenyl)imidazol-1-yl]methyl]benzamide (CID 138463392) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-4-(4-hydroxy-3-methylphenyl)-5-(4-methoxy-3-methylphenyl)imidazol-1-yl]methyl]benzamide.
What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-4-(4-hydroxy-3-methylphenyl)-5-(4-methoxy-3-methylphenyl)imidazol-1-yl]methyl]benzamide?
The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-4-(4-hydroxy-3-methylphenyl)-5-(4-methoxy-3-methylphenyl)imidazol-1-yl]methyl]benzamide is COc1ccc(-c2c(-c3ccc(O)c(C)c3)nc(-c3ccc4c(c3)-c3ccccc3C4)n2Cc2ccc(C(=O)NCCOCCOCCN)cc2)cc1C.
What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-4-(4-hydroxy-3-methylphenyl)-5-(4-methoxy-3-methylphenyl)imidazol-1-yl]methyl]benzamide?
The InChIKey is WRNKNTSEHRVVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N4O5/c1-29-24-35(14-16-40(29)50)42-43(36-15-17-41(52-3)30(2)25-36)49(44(48-42)37-13-12-34-26-33-6-4-5-7-38(33)39(34)27-37)28-31-8-10-32(11-9-31)45(51)47-19-21-54-23-22-53-20-18-46/h4-17,24-25,27,50H,18-23,26,28,46H2,1-3H3,(H,47,51).
What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-4-(4-hydroxy-3-methylphenyl)-5-(4-methoxy-3-methylphenyl)imidazol-1-yl]methyl]benzamide?
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-4-(4-hydroxy-3-methylphenyl)-5-(4-methoxy-3-methylphenyl)imidazol-1-yl]methyl]benzamide has a molecular weight of 722.89 g/mol, XLogP of 7.56, 15 rotatable bonds, 3 hydrogen bond donors, and 8 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)-4-(4-hydroxy-3-methylphenyl)-5-(4-methoxy-3-methylphenyl)imidazol-1-yl]methyl]benzamide is sourced from PubChem (CID 138463392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).