4-[4-[2-[4-(4-acetylphenoxy)phenyl]propan-2-yl]phenoxy]-N-[6-(methylamino)hexyl]benzamide

C37H42N2O4 — CID 59187912

IUPAC4-[4-[2-[4-(4-acetylphenoxy)phenyl]propan-2-yl]phenoxy]-N-[6-(methylamino)hexyl]benzamide
SMILESCNCCCCCCNC(=O)c1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C(C)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C37H42N2O4/c1-27(40)28-9-17-32(18-10-28)42-34-21-13-30(14-22-34)37(2,3)31-15-23-35(24-16-31)43-33-19-11-29(12-20-33)36(41)39-26-8-6-5-7-25-38-4/h9-24,38H,5-8,25-26H2,1-4H3,(H,39,41)
InChIKeyWPSPAGITIBKRDO-UHFFFAOYSA-N
MW578.75 g/mol
LogP8.31
Rot. Bonds15

About 4-[4-[2-[4-(4-acetylphenoxy)phenyl]propan-2-yl]phenoxy]-N-[6-(methylamino)hexyl]benzamide

4-[4-[2-[4-(4-acetylphenoxy)phenyl]propan-2-yl]phenoxy]-N-[6-(methylamino)hexyl]benzamide (PubChem CID 59187912) has the molecular formula C37H42N2O4 and a molecular weight of 578.75 g/mol. Its IUPAC name is 4-[4-[2-[4-(4-acetylphenoxy)phenyl]propan-2-yl]phenoxy]-N-[6-(methylamino)hexyl]benzamide.

Molecular Properties

Compound Name4-[4-[2-[4-(4-acetylphenoxy)phenyl]propan-2-yl]phenoxy]-N-[6-(methylamino)hexyl]benzamide
PubChem CID59187912
Molecular FormulaC37H42N2O4
Molecular Weight578.75 g/mol
Exact Mass578.31
IUPAC Name4-[4-[2-[4-(4-acetylphenoxy)phenyl]propan-2-yl]phenoxy]-N-[6-(methylamino)hexyl]benzamide
SMILESCNCCCCCCNC(=O)c1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C(C)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C37H42N2O4/c1-27(40)28-9-17-32(18-10-28)42-34-21-13-30(14-22-34)37(2,3)31-15-23-35(24-16-31)43-33-19-11-29(12-20-33)36(41)39-26-8-6-5-7-25-38-4/h9-24,38H,5-8,25-26H2,1-4H3,(H,39,41)
InChIKeyWPSPAGITIBKRDO-UHFFFAOYSA-N
XLogP8.31
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.75
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-N-[6-(methylamino)hexyl]benzamide
CID 54472432
N-octadecyl-4-[4-(octadecylcarbamoyl)phenoxy]benzamide
CID 44665422
4-tert-butyl-N-[6-[(4-tert-butylbenzoyl)amino]hexyl]benzamide
CID 3415356
4-acetyl-N-(6-oxoheptyl)benzamide
CID 59029593
4-(tribromomethoxy)-N-[7-[[4-(tribromomethoxy)benzoyl]amino]heptyl]benzamide
CID 21452884
methyl 7-[(4-acetylbenzoyl)amino]heptanoate
CID 163207825
4-N-[13-(methylamino)-6-oxotridecyl]-1-N-(6-oxoheptyl)benzene-1,4-dicarboxamide
CID 153153765
4-(4-acetylphenoxy)-N-prop-2-ynylbenzamide
CID 167852526
N-(7,7-dimethyloctyl)-4-methoxybenzamide
CID 168820142
5-[(4-acetylbenzoyl)amino]pentanoic acid
CID 119234275
4-tert-butyl-N-nonylbenzamide
CID 4642451
tert-butyl-[3-[(4-phenoxybenzoyl)amino]propyl]azanium
CID 9089830

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(4-acetylphenoxy)phenyl]propan-2-yl]phenoxy]-N-[6-(methylamino)hexyl]benzamide?
The IUPAC name of 4-[4-[2-[4-(4-acetylphenoxy)phenyl]propan-2-yl]phenoxy]-N-[6-(methylamino)hexyl]benzamide (CID 59187912) is 4-[4-[2-[4-(4-acetylphenoxy)phenyl]propan-2-yl]phenoxy]-N-[6-(methylamino)hexyl]benzamide.
What is the SMILES notation for 4-[4-[2-[4-(4-acetylphenoxy)phenyl]propan-2-yl]phenoxy]-N-[6-(methylamino)hexyl]benzamide?
The canonical SMILES for 4-[4-[2-[4-(4-acetylphenoxy)phenyl]propan-2-yl]phenoxy]-N-[6-(methylamino)hexyl]benzamide is CNCCCCCCNC(=O)c1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C(C)=O)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[2-[4-(4-acetylphenoxy)phenyl]propan-2-yl]phenoxy]-N-[6-(methylamino)hexyl]benzamide?
The InChIKey is WPSPAGITIBKRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N2O4/c1-27(40)28-9-17-32(18-10-28)42-34-21-13-30(14-22-34)37(2,3)31-15-23-35(24-16-31)43-33-19-11-29(12-20-33)36(41)39-26-8-6-5-7-25-38-4/h9-24,38H,5-8,25-26H2,1-4H3,(H,39,41).
What are the key properties of 4-[4-[2-[4-(4-acetylphenoxy)phenyl]propan-2-yl]phenoxy]-N-[6-(methylamino)hexyl]benzamide?
4-[4-[2-[4-(4-acetylphenoxy)phenyl]propan-2-yl]phenoxy]-N-[6-(methylamino)hexyl]benzamide has a molecular weight of 578.75 g/mol, XLogP of 8.31, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(4-acetylphenoxy)phenyl]propan-2-yl]phenoxy]-N-[6-(methylamino)hexyl]benzamide is sourced from PubChem (CID 59187912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).