1,3-difluoro-5-methylbenzene;1-N-(4-hexoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C32H48F2N2O4 — CID 142245343

IUPAC1,3-difluoro-5-methylbenzene;1-N-(4-hexoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCCCCOCCC(O)CNC(=O)c1cc(C)cc(C(=O)N(CCC)CCC)c1.Cc1cc(F)cc(F)c1
InChIInChI=1S/C25H42N2O4.C7H6F2/c1-5-8-9-10-14-31-15-11-23(28)19-26-24(29)21-16-20(4)17-22(18-21)25(30)27(12-6-2)13-7-3;1-5-2-6(8)4-7(9)3-5/h16-18,23,28H,5-15,19H2,1-4H3,(H,26,29);2-4H,1H3
InChIKeyPJBKLXAHYCBWAV-UHFFFAOYSA-N
MW562.74 g/mol
LogP6.61
Rot. Bonds16

About 1,3-difluoro-5-methylbenzene;1-N-(4-hexoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1,3-difluoro-5-methylbenzene;1-N-(4-hexoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 142245343) has the molecular formula C32H48F2N2O4 and a molecular weight of 562.74 g/mol. Its IUPAC name is 1,3-difluoro-5-methylbenzene;1-N-(4-hexoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1,3-difluoro-5-methylbenzene;1-N-(4-hexoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID142245343
Molecular FormulaC32H48F2N2O4
Molecular Weight562.74 g/mol
Exact Mass562.36
IUPAC Name1,3-difluoro-5-methylbenzene;1-N-(4-hexoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCCCCOCCC(O)CNC(=O)c1cc(C)cc(C(=O)N(CCC)CCC)c1.Cc1cc(F)cc(F)c1
InChIInChI=1S/C25H42N2O4.C7H6F2/c1-5-8-9-10-14-31-15-11-23(28)19-26-24(29)21-16-20(4)17-22(18-21)25(30)27(12-6-2)13-7-3;1-5-2-6(8)4-7(9)3-5/h16-18,23,28H,5-15,19H2,1-4H3,(H,26,29);2-4H,1H3
InChIKeyPJBKLXAHYCBWAV-UHFFFAOYSA-N
XLogP6.61
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3-difluoro-5-methylbenzene;1-N-(4-hexoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-(4-but-3-ynoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1,3-difluoro-5-methylbenzene
CID 142245359
1-N-[2-hydroxy-4-(2-phenylethoxy)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142245386
1-N-[2-hydroxy-4-[(3-methoxyphenyl)methoxy]butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142245411
3-[1-(dipropylamino)ethenyl]-N-[2-hydroxy-4-(2-phenylsulfanylethoxy)butyl]-5-methylbenzamide;1-ethynyl-3-fluoro-5-methylbenzene
CID 142245393
1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxyoctan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59067284
1,3-difluoro-5-methylbenzene;1-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142245381
1-N-[4-(cyclopropylmethoxy)-3-hydroxy-2-methylbutyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142245448
1-N-(4-benzamido-2,3-dihydroxy-6-methoxyhexyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142205597
1-N-[2-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142205285
1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-6-oxoheptan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;yttrium
CID 58715335
[3-amino-4-(3,5-difluorophenyl)-1-(pentylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69323294
3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-heptan-2-yl-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 69323836

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-methylbenzene;1-N-(4-hexoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1,3-difluoro-5-methylbenzene;1-N-(4-hexoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 142245343) is 1,3-difluoro-5-methylbenzene;1-N-(4-hexoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1,3-difluoro-5-methylbenzene;1-N-(4-hexoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1,3-difluoro-5-methylbenzene;1-N-(4-hexoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCCCCOCCC(O)CNC(=O)c1cc(C)cc(C(=O)N(CCC)CCC)c1.Cc1cc(F)cc(F)c1.
What is the InChIKey of 1,3-difluoro-5-methylbenzene;1-N-(4-hexoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is PJBKLXAHYCBWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O4.C7H6F2/c1-5-8-9-10-14-31-15-11-23(28)19-26-24(29)21-16-20(4)17-22(18-21)25(30)27(12-6-2)13-7-3;1-5-2-6(8)4-7(9)3-5/h16-18,23,28H,5-15,19H2,1-4H3,(H,26,29);2-4H,1H3.
What are the key properties of 1,3-difluoro-5-methylbenzene;1-N-(4-hexoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1,3-difluoro-5-methylbenzene;1-N-(4-hexoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 562.74 g/mol, XLogP of 6.61, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-methylbenzene;1-N-(4-hexoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 142245343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).