1-N,3-N-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5-methylbenzene-1,3-dicarboxamide

C47H70N2O4 — CID 22952679

IUPAC1-N,3-N-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5-methylbenzene-1,3-dicarboxamide
SMILESCCC(C)(C)c1ccc(OCCCNC(=O)c2cc(C)cc(C(=O)NCCCOc3ccc(C(C)(C)CC)cc3C(C)(C)CC)c2)c(C(C)(C)CC)c1
InChIInChI=1S/C47H70N2O4/c1-14-44(6,7)36-20-22-40(38(31-36)46(10,11)16-3)52-26-18-24-48-42(50)34-28-33(5)29-35(30-34)43(51)49-25-19-27-53-41-23-21-37(45(8,9)15-2)32-39(41)47(12,13)17-4/h20-23,28-32H,14-19,24-27H2,1-13H3,(H,48,50)(H,49,51)
InChIKeyZXJWJHYREPVVLJ-UHFFFAOYSA-N
MW727.09 g/mol
LogP11.14
Rot. Bonds20

About 1-N,3-N-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5-methylbenzene-1,3-dicarboxamide

1-N,3-N-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5-methylbenzene-1,3-dicarboxamide (PubChem CID 22952679) has the molecular formula C47H70N2O4 and a molecular weight of 727.09 g/mol. Its IUPAC name is 1-N,3-N-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5-methylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5-methylbenzene-1,3-dicarboxamide
PubChem CID22952679
Molecular FormulaC47H70N2O4
Molecular Weight727.09 g/mol
Exact Mass726.53
IUPAC Name1-N,3-N-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5-methylbenzene-1,3-dicarboxamide
SMILESCCC(C)(C)c1ccc(OCCCNC(=O)c2cc(C)cc(C(=O)NCCCOc3ccc(C(C)(C)CC)cc3C(C)(C)CC)c2)c(C(C)(C)CC)c1
InChIInChI=1S/C47H70N2O4/c1-14-44(6,7)36-20-22-40(38(31-36)46(10,11)16-3)52-26-18-24-48-42(50)34-28-33(5)29-35(30-34)43(51)49-25-19-27-53-41-23-21-37(45(8,9)15-2)32-39(41)47(12,13)17-4/h20-23,28-32H,14-19,24-27H2,1-13H3,(H,48,50)(H,49,51)
InChIKeyZXJWJHYREPVVLJ-UHFFFAOYSA-N
XLogP11.14
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.09
LogP ≤ 511.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-N,3-N-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5-methylbenzene-1,3-dicarboxamide with MolForge

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Related Compounds

sodium 3,5-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]benzenesulfonate
CID 23684650
(2S,3R)-2-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide
CID 7297103
1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene
CID 145479204
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-1-ol
CID 18957392
1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-(2,5-dihydroxyphenyl)urea
CID 20615731
N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]methanesulfonamide;methane
CID 158846355
1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane
CID 145478769
N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-chloro-5,11-dioxotricyclo[6.2.1.02,7]undeca-2(7),3-diene-3-carboxamide
CID 131717503
4-[2-amino-1-(1,2-benzothiazol-3-yl)-2-oxoethyl]sulfanyl-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide
CID 20657504
1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3,4-dimethylphenyl)thiourea
CID 19650324
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butane-1-sulfonic acid
CID 170848277
2-[3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxypropylsulfanyl]propanedioic acid
CID 70579414

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5-methylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5-methylbenzene-1,3-dicarboxamide (CID 22952679) is 1-N,3-N-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5-methylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5-methylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5-methylbenzene-1,3-dicarboxamide is CCC(C)(C)c1ccc(OCCCNC(=O)c2cc(C)cc(C(=O)NCCCOc3ccc(C(C)(C)CC)cc3C(C)(C)CC)c2)c(C(C)(C)CC)c1.
What is the InChIKey of 1-N,3-N-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5-methylbenzene-1,3-dicarboxamide?
The InChIKey is ZXJWJHYREPVVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H70N2O4/c1-14-44(6,7)36-20-22-40(38(31-36)46(10,11)16-3)52-26-18-24-48-42(50)34-28-33(5)29-35(30-34)43(51)49-25-19-27-53-41-23-21-37(45(8,9)15-2)32-39(41)47(12,13)17-4/h20-23,28-32H,14-19,24-27H2,1-13H3,(H,48,50)(H,49,51).
What are the key properties of 1-N,3-N-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5-methylbenzene-1,3-dicarboxamide?
1-N,3-N-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5-methylbenzene-1,3-dicarboxamide has a molecular weight of 727.09 g/mol, XLogP of 11.14, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 22952679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).