1-N,4-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,4-dicarboxamide

C48H90N4O2 — CID 139952705

IUPAC1-N,4-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,4-dicarboxamide
SMILESCCCCCCCCCCCCCCCCN(CC)CCNC(=O)c1ccc(C(=O)NCCN(CC)CCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C48H90N4O2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-41-51(7-3)43-39-49-47(53)45-35-37-46(38-36-45)48(54)50-40-44-52(8-4)42-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h35-38H,5-34,39-44H2,1-4H3,(H,49,53)(H,50,54)
InChIKeyBMDIZKMUKLMQSU-UHFFFAOYSA-N
MW755.27 g/mol
LogP12.75
Rot. Bonds40

About 1-N,4-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,4-dicarboxamide

1-N,4-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,4-dicarboxamide (PubChem CID 139952705) has the molecular formula C48H90N4O2 and a molecular weight of 755.27 g/mol. Its IUPAC name is 1-N,4-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,4-dicarboxamide
PubChem CID139952705
Molecular FormulaC48H90N4O2
Molecular Weight755.27 g/mol
Exact Mass754.71
IUPAC Name1-N,4-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,4-dicarboxamide
SMILESCCCCCCCCCCCCCCCCN(CC)CCNC(=O)c1ccc(C(=O)NCCN(CC)CCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C48H90N4O2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-41-51(7-3)43-39-49-47(53)45-35-37-46(38-36-45)48(54)50-40-44-52(8-4)42-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h35-38H,5-34,39-44H2,1-4H3,(H,49,53)(H,50,54)
InChIKeyBMDIZKMUKLMQSU-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

N-[2-[heptyl(pentyl)amino]ethyl]-4-[4-[2-[heptyl(pentyl)amino]ethylcarbamoyl]phenyl]benzamide
CID 139954407
1-N,3-N-bis[2-[ethyl(octyl)amino]ethyl]benzene-1,3-dicarboxamide
CID 139952425
1-N,3-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,3-dicarboxamide
CID 139952505
N-[2-[butyl(octyl)amino]ethyl]-4-[4-[2-[butyl(octyl)amino]ethylcarbamoyl]phenyl]benzamide
CID 139955241
N-[3-[heptyl(octyl)amino]propyl]-4-[4-[3-[heptyl(octyl)amino]propylcarbamoyl]phenyl]benzamide
CID 139954884
N-[3-[heptyl(hexyl)amino]propyl]-4-[4-[3-[heptyl(hexyl)amino]propylcarbamoyl]phenyl]benzamide
CID 139955686
N-[3-[octyl(pentyl)amino]propyl]-4-[4-[3-[octyl(pentyl)amino]propylcarbamoyl]phenyl]benzamide
CID 139956044
N-[3-[butyl(octyl)amino]propyl]-4-[4-[3-[butyl(octyl)amino]propylcarbamoyl]phenyl]benzamide
CID 139955599
1-N,4-N-bis[3-(diethylamino)propyl]benzene-1,4-dicarboxamide
CID 2842708
N-[2-[ethyl(propyl)amino]ethyl]-4-methylbenzamide
CID 143916034
N-[5-(diethylamino)pentyl]-4-methylbenzamide
CID 110440389
N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-4-heptylbenzamide
CID 143018159

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,4-dicarboxamide (CID 139952705) is 1-N,4-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,4-dicarboxamide is CCCCCCCCCCCCCCCCN(CC)CCNC(=O)c1ccc(C(=O)NCCN(CC)CCCCCCCCCCCCCCCC)cc1.
What is the InChIKey of 1-N,4-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,4-dicarboxamide?
The InChIKey is BMDIZKMUKLMQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H90N4O2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-41-51(7-3)43-39-49-47(53)45-35-37-46(38-36-45)48(54)50-40-44-52(8-4)42-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h35-38H,5-34,39-44H2,1-4H3,(H,49,53)(H,50,54).
What are the key properties of 1-N,4-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,4-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,4-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 139952705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).