N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-N-[5-(4-phenylbutoxy)pentyl]acetamide

C44H49NO4 — CID 70494401

IUPACN-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-N-[5-(4-phenylbutoxy)pentyl]acetamide
SMILESO=C(Cc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1)N(CCCCCOCCCCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C44H49NO4/c46-44(32-41-30-42(48-35-39-23-10-3-11-24-39)33-43(31-41)49-36-40-25-12-4-13-26-40)45(34-38-21-8-2-9-22-38)27-15-5-16-28-47-29-17-14-20-37-18-6-1-7-19-37/h1-4,6-13,18-19,21-26,30-31,33H,5,14-17,20,27-29,32,34-36H2
InChIKeyPMVJFEBILBALFL-UHFFFAOYSA-N
MW655.88 g/mol
LogP9.63
Rot. Bonds21

About N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-N-[5-(4-phenylbutoxy)pentyl]acetamide

N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-N-[5-(4-phenylbutoxy)pentyl]acetamide (PubChem CID 70494401) has the molecular formula C44H49NO4 and a molecular weight of 655.88 g/mol. Its IUPAC name is N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-N-[5-(4-phenylbutoxy)pentyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-N-[5-(4-phenylbutoxy)pentyl]acetamide
PubChem CID70494401
Molecular FormulaC44H49NO4
Molecular Weight655.88 g/mol
Exact Mass655.37
IUPAC NameN-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-N-[5-(4-phenylbutoxy)pentyl]acetamide
SMILESO=C(Cc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1)N(CCCCCOCCCCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C44H49NO4/c46-44(32-41-30-42(48-35-39-23-10-3-11-24-39)33-43(31-41)49-36-40-25-12-4-13-26-40)45(34-38-21-8-2-9-22-38)27-15-5-16-28-47-29-17-14-20-37-18-6-1-7-19-37/h1-4,6-13,18-19,21-26,30-31,33H,5,14-17,20,27-29,32,34-36H2
InChIKeyPMVJFEBILBALFL-UHFFFAOYSA-N
XLogP9.63
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.88
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-[3-[2-[methyl(2-phenylethyl)amino]-2-oxoethoxy]-5-phenylmethoxyphenyl]-N-(2-phenylethyl)acetamide
CID 19746251
N-benzyl-2-(3-methoxyphenyl)-N-(2-phenylethyl)acetamide
CID 55331004
8-(8-phenyloctoxy)octylbenzene
CID 56628536
4-[3,5-bis(phenylmethoxy)phenyl]butan-1-ol
CID 160694879
benzyl N-(2,2-dimethoxyethyl)-N-[6-(4-phenylbutoxy)hexyl]carbamate
CID 11454242
1,3,5-tris[5-[3,5-bis[5-[3,5-bis(5-phenylmethoxypentoxy)phenoxy]pentoxy]phenoxy]pentoxy]benzene
CID 134929469
2-(4-phenylbutoxy)acetic acid
CID 24769508
N-(3-aminopropyl)-N-benzyl-2-(3-propan-2-yloxyphenyl)acetamide
CID 120648333
2-[3-(4-phenylbutoxy)phenyl]acetic acid
CID 114332927
6-(4-phenylmethoxyphenyl)hexanoic acid
CID 138486172
2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-[3-(hydroxymethyl)-4-methylphenyl]ethanone
CID 123818318
dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate
CID 19930284

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-N-[5-(4-phenylbutoxy)pentyl]acetamide?
The IUPAC name of N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-N-[5-(4-phenylbutoxy)pentyl]acetamide (CID 70494401) is N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-N-[5-(4-phenylbutoxy)pentyl]acetamide.
What is the SMILES notation for N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-N-[5-(4-phenylbutoxy)pentyl]acetamide?
The canonical SMILES for N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-N-[5-(4-phenylbutoxy)pentyl]acetamide is O=C(Cc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1)N(CCCCCOCCCCc1ccccc1)Cc1ccccc1.
What is the InChIKey of N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-N-[5-(4-phenylbutoxy)pentyl]acetamide?
The InChIKey is PMVJFEBILBALFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49NO4/c46-44(32-41-30-42(48-35-39-23-10-3-11-24-39)33-43(31-41)49-36-40-25-12-4-13-26-40)45(34-38-21-8-2-9-22-38)27-15-5-16-28-47-29-17-14-20-37-18-6-1-7-19-37/h1-4,6-13,18-19,21-26,30-31,33H,5,14-17,20,27-29,32,34-36H2.
What are the key properties of N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-N-[5-(4-phenylbutoxy)pentyl]acetamide?
N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-N-[5-(4-phenylbutoxy)pentyl]acetamide has a molecular weight of 655.88 g/mol, XLogP of 9.63, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-N-[5-(4-phenylbutoxy)pentyl]acetamide is sourced from PubChem (CID 70494401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).