1-N,2-N-bis[2-[methyl(tridecyl)amino]ethyl]benzene-1,2-dicarboxamide

C40H74N4O2 — CID 139953242

IUPAC1-N,2-N-bis[2-[methyl(tridecyl)amino]ethyl]benzene-1,2-dicarboxamide
SMILESCCCCCCCCCCCCCN(C)CCNC(=O)c1ccccc1C(=O)NCCN(C)CCCCCCCCCCCCC
InChIInChI=1S/C40H74N4O2/c1-5-7-9-11-13-15-17-19-21-23-27-33-43(3)35-31-41-39(45)37-29-25-26-30-38(37)40(46)42-32-36-44(4)34-28-24-22-20-18-16-14-12-10-8-6-2/h25-26,29-30H,5-24,27-28,31-36H2,1-4H3,(H,41,45)(H,42,46)
InChIKeyFEKUHMUFAHFEOC-UHFFFAOYSA-N
MW643.06 g/mol
LogP9.63
Rot. Bonds32

About 1-N,2-N-bis[2-[methyl(tridecyl)amino]ethyl]benzene-1,2-dicarboxamide

1-N,2-N-bis[2-[methyl(tridecyl)amino]ethyl]benzene-1,2-dicarboxamide (PubChem CID 139953242) has the molecular formula C40H74N4O2 and a molecular weight of 643.06 g/mol. Its IUPAC name is 1-N,2-N-bis[2-[methyl(tridecyl)amino]ethyl]benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N,2-N-bis[2-[methyl(tridecyl)amino]ethyl]benzene-1,2-dicarboxamide
PubChem CID139953242
Molecular FormulaC40H74N4O2
Molecular Weight643.06 g/mol
Exact Mass642.58
IUPAC Name1-N,2-N-bis[2-[methyl(tridecyl)amino]ethyl]benzene-1,2-dicarboxamide
SMILESCCCCCCCCCCCCCN(C)CCNC(=O)c1ccccc1C(=O)NCCN(C)CCCCCCCCCCCCC
InChIInChI=1S/C40H74N4O2/c1-5-7-9-11-13-15-17-19-21-23-27-33-43(3)35-31-41-39(45)37-29-25-26-30-38(37)40(46)42-32-36-44(4)34-28-24-22-20-18-16-14-12-10-8-6-2/h25-26,29-30H,5-24,27-28,31-36H2,1-4H3,(H,41,45)(H,42,46)
InChIKeyFEKUHMUFAHFEOC-UHFFFAOYSA-N
XLogP9.63
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.06
LogP ≤ 59.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N,2-N-bis[2-[di(nonyl)amino]ethyl]benzene-1,2-dicarboxamide
CID 139956764
1-N,3-N-bis[2-[decyl(methyl)amino]ethyl]benzene-1,3-dicarboxamide
CID 139953389
2-(octacosylcarbamoyl)benzoic acid
CID 175036056
N-hexyl-2-methylbenzamide
CID 3017102
2-(nonylcarbamoyl)benzoic acid
CID 177437719
N-[2-[ethyl(methyl)amino]ethyl]-2-hydroxybenzamide
CID 62634614
2-chloro-N-undecylbenzamide
CID 3373978
2-(pentylcarbamoyl)benzoate
CID 7429981
bis[3-[methyl(tridecyl)amino]propyl] benzene-1,2-dicarboxylate
CID 139952628
bis[3-[methyl(undecyl)amino]propyl] benzene-1,2-dicarboxylate
CID 139953596
bis[4-[hexadecyl(methyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953144
2-amino-N-dodecylbenzamide
CID 54099396

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis[2-[methyl(tridecyl)amino]ethyl]benzene-1,2-dicarboxamide?
The IUPAC name of 1-N,2-N-bis[2-[methyl(tridecyl)amino]ethyl]benzene-1,2-dicarboxamide (CID 139953242) is 1-N,2-N-bis[2-[methyl(tridecyl)amino]ethyl]benzene-1,2-dicarboxamide.
What is the SMILES notation for 1-N,2-N-bis[2-[methyl(tridecyl)amino]ethyl]benzene-1,2-dicarboxamide?
The canonical SMILES for 1-N,2-N-bis[2-[methyl(tridecyl)amino]ethyl]benzene-1,2-dicarboxamide is CCCCCCCCCCCCCN(C)CCNC(=O)c1ccccc1C(=O)NCCN(C)CCCCCCCCCCCCC.
What is the InChIKey of 1-N,2-N-bis[2-[methyl(tridecyl)amino]ethyl]benzene-1,2-dicarboxamide?
The InChIKey is FEKUHMUFAHFEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H74N4O2/c1-5-7-9-11-13-15-17-19-21-23-27-33-43(3)35-31-41-39(45)37-29-25-26-30-38(37)40(46)42-32-36-44(4)34-28-24-22-20-18-16-14-12-10-8-6-2/h25-26,29-30H,5-24,27-28,31-36H2,1-4H3,(H,41,45)(H,42,46).
What are the key properties of 1-N,2-N-bis[2-[methyl(tridecyl)amino]ethyl]benzene-1,2-dicarboxamide?
1-N,2-N-bis[2-[methyl(tridecyl)amino]ethyl]benzene-1,2-dicarboxamide has a molecular weight of 643.06 g/mol, XLogP of 9.63, 32 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis[2-[methyl(tridecyl)amino]ethyl]benzene-1,2-dicarboxamide is sourced from PubChem (CID 139953242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).