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

C48H90N4O2 — CID 139952505

IUPAC1-N,3-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,3-dicarboxamide
SMILESCCCCCCCCCCCCCCCCN(CC)CCNC(=O)c1cccc(C(=O)NCCN(CC)CCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C48H90N4O2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-40-51(7-3)42-38-49-47(53)45-36-35-37-46(44-45)48(54)50-39-43-52(8-4)41-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h35-37,44H,5-34,38-43H2,1-4H3,(H,49,53)(H,50,54)
InChIKeyHBFOJJLJVOXYAB-UHFFFAOYSA-N
MW755.27 g/mol
LogP12.75
Rot. Bonds40

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

1-N,3-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,3-dicarboxamide (PubChem CID 139952505) has the molecular formula C48H90N4O2 and a molecular weight of 755.27 g/mol. Its IUPAC name is 1-N,3-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,3-dicarboxamide
PubChem CID139952505
Molecular FormulaC48H90N4O2
Molecular Weight755.27 g/mol
Exact Mass754.71
IUPAC Name1-N,3-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,3-dicarboxamide
SMILESCCCCCCCCCCCCCCCCN(CC)CCNC(=O)c1cccc(C(=O)NCCN(CC)CCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C48H90N4O2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-40-51(7-3)42-38-49-47(53)45-36-35-37-46(44-45)48(54)50-39-43-52(8-4)41-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h35-37,44H,5-34,38-43H2,1-4H3,(H,49,53)(H,50,54)
InChIKeyHBFOJJLJVOXYAB-UHFFFAOYSA-N
XLogP12.75
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.27
LogP ≤ 512.75
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(octyl)amino]ethyl]benzene-1,3-dicarboxamide
CID 139952425
1-N,3-N-bis[2-(dibutylamino)ethyl]benzene-1,3-dicarboxamide
CID 139956379
1-N,4-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,4-dicarboxamide
CID 139952705
1-N,3-N-bis[2-[decyl(methyl)amino]ethyl]benzene-1,3-dicarboxamide
CID 139953389
3-N-[2-(dimethylamino)ethyl]-1-N-pentylbenzene-1,3-dicarboxamide
CID 109053176
N-[2-[heptyl(pentyl)amino]ethyl]-4-[4-[2-[heptyl(pentyl)amino]ethylcarbamoyl]phenyl]benzamide
CID 139954407
N-[2-[butyl(octyl)amino]ethyl]-4-[4-[2-[butyl(octyl)amino]ethylcarbamoyl]phenyl]benzamide
CID 139955241
3-bromo-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 2941785
1-N,2-N-bis[2-[di(nonyl)amino]ethyl]benzene-1,2-dicarboxamide
CID 139956764
3-carbamothioyl-N-octylbenzamide
CID 115568179
3-amino-N-hexadecylbenzamide;hydrochloride
CID 45049404
3-bromo-N-dodecylbenzamide
CID 603918

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,3-dicarboxamide (CID 139952505) is 1-N,3-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,3-dicarboxamide is CCCCCCCCCCCCCCCCN(CC)CCNC(=O)c1cccc(C(=O)NCCN(CC)CCCCCCCCCCCCCCCC)c1.
What is the InChIKey of 1-N,3-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,3-dicarboxamide?
The InChIKey is HBFOJJLJVOXYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H90N4O2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-40-51(7-3)42-38-49-47(53)45-36-35-37-46(44-45)48(54)50-39-43-52(8-4)41-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h35-37,44H,5-34,38-43H2,1-4H3,(H,49,53)(H,50,54).
What are the key properties of 1-N,3-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,3-dicarboxamide?
1-N,3-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,3-dicarboxamide has a molecular weight of 755.27 g/mol, XLogP of 12.75, 40 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-[ethyl(hexadecyl)amino]ethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 139952505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).