1-N,3-N-bis[2-[decyl(methyl)amino]ethyl]benzene-1,3-dicarboxamide

C34H62N4O2 — CID 139953389

IUPAC1-N,3-N-bis[2-[decyl(methyl)amino]ethyl]benzene-1,3-dicarboxamide
SMILESCCCCCCCCCCN(C)CCNC(=O)c1cccc(C(=O)NCCN(C)CCCCCCCCCC)c1
InChIInChI=1S/C34H62N4O2/c1-5-7-9-11-13-15-17-19-26-37(3)28-24-35-33(39)31-22-21-23-32(30-31)34(40)36-25-29-38(4)27-20-18-16-14-12-10-8-6-2/h21-23,30H,5-20,24-29H2,1-4H3,(H,35,39)(H,36,40)
InChIKeySBRQDJBMKCEUPZ-UHFFFAOYSA-N
MW558.90 g/mol
LogP7.29
Rot. Bonds26

About 1-N,3-N-bis[2-[decyl(methyl)amino]ethyl]benzene-1,3-dicarboxamide

1-N,3-N-bis[2-[decyl(methyl)amino]ethyl]benzene-1,3-dicarboxamide (PubChem CID 139953389) has the molecular formula C34H62N4O2 and a molecular weight of 558.90 g/mol. Its IUPAC name is 1-N,3-N-bis[2-[decyl(methyl)amino]ethyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[2-[decyl(methyl)amino]ethyl]benzene-1,3-dicarboxamide
PubChem CID139953389
Molecular FormulaC34H62N4O2
Molecular Weight558.90 g/mol
Exact Mass558.49
IUPAC Name1-N,3-N-bis[2-[decyl(methyl)amino]ethyl]benzene-1,3-dicarboxamide
SMILESCCCCCCCCCCN(C)CCNC(=O)c1cccc(C(=O)NCCN(C)CCCCCCCCCC)c1
InChIInChI=1S/C34H62N4O2/c1-5-7-9-11-13-15-17-19-26-37(3)28-24-35-33(39)31-22-21-23-32(30-31)34(40)36-25-29-38(4)27-20-18-16-14-12-10-8-6-2/h21-23,30H,5-20,24-29H2,1-4H3,(H,35,39)(H,36,40)
InChIKeySBRQDJBMKCEUPZ-UHFFFAOYSA-N
XLogP7.29
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.90
LogP ≤ 57.29
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,3-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,3-dicarboxamide
CID 139952505
1-N,3-N-bis[2-[ethyl(octyl)amino]ethyl]benzene-1,3-dicarboxamide
CID 139952425
3-N-[2-(dimethylamino)ethyl]-1-N-pentylbenzene-1,3-dicarboxamide
CID 109053176
1-N,2-N-bis[2-[methyl(tridecyl)amino]ethyl]benzene-1,2-dicarboxamide
CID 139953242
1-N,3-N-bis[2-(dibutylamino)ethyl]benzene-1,3-dicarboxamide
CID 139956379
3-carbamothioyl-N-octylbenzamide
CID 115568179
3-bromo-N-dodecylbenzamide
CID 603918
3-hydroxy-N-octylbenzamide
CID 115568584
bis[2-[decyl(methyl)amino]ethyl] benzene-1,3-dicarboxylate
CID 139953722
3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]benzoic acid
CID 70661699
3-fluoro-N-octadecylbenzamide
CID 91711883
N-decyl-3-sulfanylbenzamide
CID 107032454

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[2-[decyl(methyl)amino]ethyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[2-[decyl(methyl)amino]ethyl]benzene-1,3-dicarboxamide (CID 139953389) is 1-N,3-N-bis[2-[decyl(methyl)amino]ethyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[2-[decyl(methyl)amino]ethyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[2-[decyl(methyl)amino]ethyl]benzene-1,3-dicarboxamide is CCCCCCCCCCN(C)CCNC(=O)c1cccc(C(=O)NCCN(C)CCCCCCCCCC)c1.
What is the InChIKey of 1-N,3-N-bis[2-[decyl(methyl)amino]ethyl]benzene-1,3-dicarboxamide?
The InChIKey is SBRQDJBMKCEUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62N4O2/c1-5-7-9-11-13-15-17-19-26-37(3)28-24-35-33(39)31-22-21-23-32(30-31)34(40)36-25-29-38(4)27-20-18-16-14-12-10-8-6-2/h21-23,30H,5-20,24-29H2,1-4H3,(H,35,39)(H,36,40).
What are the key properties of 1-N,3-N-bis[2-[decyl(methyl)amino]ethyl]benzene-1,3-dicarboxamide?
1-N,3-N-bis[2-[decyl(methyl)amino]ethyl]benzene-1,3-dicarboxamide has a molecular weight of 558.90 g/mol, XLogP of 7.29, 26 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[2-[decyl(methyl)amino]ethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 139953389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).