2-dodecoxy-1-N,4-N-dioctylbenzene-1,4-dicarboxamide

C36H64N2O3 — CID 101292977

IUPAC2-dodecoxy-1-N,4-N-dioctylbenzene-1,4-dicarboxamide
SMILESCCCCCCCCCCCCOc1cc(C(=O)NCCCCCCCC)ccc1C(=O)NCCCCCCCC
InChIInChI=1S/C36H64N2O3/c1-4-7-10-13-16-17-18-19-22-25-30-41-34-31-32(35(39)37-28-23-20-14-11-8-5-2)26-27-33(34)36(40)38-29-24-21-15-12-9-6-3/h26-27,31H,4-25,28-30H2,1-3H3,(H,37,39)(H,38,40)
InChIKeyZALRGYMJTNBGAI-UHFFFAOYSA-N
MW572.92 g/mol
LogP10.17
Rot. Bonds28

About 2-dodecoxy-1-N,4-N-dioctylbenzene-1,4-dicarboxamide

2-dodecoxy-1-N,4-N-dioctylbenzene-1,4-dicarboxamide (PubChem CID 101292977) has the molecular formula C36H64N2O3 and a molecular weight of 572.92 g/mol. Its IUPAC name is 2-dodecoxy-1-N,4-N-dioctylbenzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2-dodecoxy-1-N,4-N-dioctylbenzene-1,4-dicarboxamide
PubChem CID101292977
Molecular FormulaC36H64N2O3
Molecular Weight572.92 g/mol
Exact Mass572.49
IUPAC Name2-dodecoxy-1-N,4-N-dioctylbenzene-1,4-dicarboxamide
SMILESCCCCCCCCCCCCOc1cc(C(=O)NCCCCCCCC)ccc1C(=O)NCCCCCCCC
InChIInChI=1S/C36H64N2O3/c1-4-7-10-13-16-17-18-19-22-25-30-41-34-31-32(35(39)37-28-23-20-14-11-8-5-2)26-27-33(34)36(40)38-29-24-21-15-12-9-6-3/h26-27,31H,4-25,28-30H2,1-3H3,(H,37,39)(H,38,40)
InChIKeyZALRGYMJTNBGAI-UHFFFAOYSA-N
XLogP10.17
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.92
LogP ≤ 510.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-decoxy-1-N,4-N-dioctadecylbenzene-1,4-dicarboxamide
CID 101292937
1-N,4-N-di(octacosyl)-2-tetradecoxybenzene-1,4-dicarboxamide
CID 101293047
2-heptadecoxy-1-N,4-N-di(pentacosyl)benzene-1,4-dicarboxamide
CID 101293119
2-hexoxy-1-N,4-N-di(tetradecyl)benzene-1,4-dicarboxamide
CID 101292833
1-N,4-N-di(henicosyl)-2-hexoxybenzene-1,4-dicarboxamide
CID 101292840
2-heptadecoxy-1-N,4-N-di(octacosyl)benzene-1,4-dicarboxamide
CID 101293122
1-N,4-N-didodecyl-2-tetradecoxybenzene-1,4-dicarboxamide
CID 101293031
1-N,4-N-dioctadecyl-2-tetradecoxybenzene-1,4-dicarboxamide
CID 101293037
2-butoxy-N-[8-[(2-butoxybenzoyl)amino]octyl]benzamide
CID 17233378
4-butoxy-N-hexadecylbenzamide
CID 4936106
3,4-dimethoxy-N-octadecylbenzamide
CID 20530777
2-octadecoxyterephthalic acid
CID 142668937

Frequently Asked Questions

What is the IUPAC name of 2-dodecoxy-1-N,4-N-dioctylbenzene-1,4-dicarboxamide?
The IUPAC name of 2-dodecoxy-1-N,4-N-dioctylbenzene-1,4-dicarboxamide (CID 101292977) is 2-dodecoxy-1-N,4-N-dioctylbenzene-1,4-dicarboxamide.
What is the SMILES notation for 2-dodecoxy-1-N,4-N-dioctylbenzene-1,4-dicarboxamide?
The canonical SMILES for 2-dodecoxy-1-N,4-N-dioctylbenzene-1,4-dicarboxamide is CCCCCCCCCCCCOc1cc(C(=O)NCCCCCCCC)ccc1C(=O)NCCCCCCCC.
What is the InChIKey of 2-dodecoxy-1-N,4-N-dioctylbenzene-1,4-dicarboxamide?
The InChIKey is ZALRGYMJTNBGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64N2O3/c1-4-7-10-13-16-17-18-19-22-25-30-41-34-31-32(35(39)37-28-23-20-14-11-8-5-2)26-27-33(34)36(40)38-29-24-21-15-12-9-6-3/h26-27,31H,4-25,28-30H2,1-3H3,(H,37,39)(H,38,40).
What are the key properties of 2-dodecoxy-1-N,4-N-dioctylbenzene-1,4-dicarboxamide?
2-dodecoxy-1-N,4-N-dioctylbenzene-1,4-dicarboxamide has a molecular weight of 572.92 g/mol, XLogP of 10.17, 28 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxy-1-N,4-N-dioctylbenzene-1,4-dicarboxamide is sourced from PubChem (CID 101292977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).