2-hexoxy-1-N,4-N-di(tetradecyl)benzene-1,4-dicarboxamide

C42H76N2O3 — CID 101292833

IUPAC2-hexoxy-1-N,4-N-di(tetradecyl)benzene-1,4-dicarboxamide
SMILESCCCCCCCCCCCCCCNC(=O)c1ccc(C(=O)NCCCCCCCCCCCCCC)c(OCCCCCC)c1
InChIInChI=1S/C42H76N2O3/c1-4-7-10-13-15-17-19-21-23-25-27-29-34-43-41(45)38-32-33-39(40(37-38)47-36-31-12-9-6-3)42(46)44-35-30-28-26-24-22-20-18-16-14-11-8-5-2/h32-33,37H,4-31,34-36H2,1-3H3,(H,43,45)(H,44,46)
InChIKeyQTVLALYNFBTPLS-UHFFFAOYSA-N
MW657.08 g/mol
LogP12.51
Rot. Bonds34

About 2-hexoxy-1-N,4-N-di(tetradecyl)benzene-1,4-dicarboxamide

2-hexoxy-1-N,4-N-di(tetradecyl)benzene-1,4-dicarboxamide (PubChem CID 101292833) has the molecular formula C42H76N2O3 and a molecular weight of 657.08 g/mol. Its IUPAC name is 2-hexoxy-1-N,4-N-di(tetradecyl)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2-hexoxy-1-N,4-N-di(tetradecyl)benzene-1,4-dicarboxamide
PubChem CID101292833
Molecular FormulaC42H76N2O3
Molecular Weight657.08 g/mol
Exact Mass656.59
IUPAC Name2-hexoxy-1-N,4-N-di(tetradecyl)benzene-1,4-dicarboxamide
SMILESCCCCCCCCCCCCCCNC(=O)c1ccc(C(=O)NCCCCCCCCCCCCCC)c(OCCCCCC)c1
InChIInChI=1S/C42H76N2O3/c1-4-7-10-13-15-17-19-21-23-25-27-29-34-43-41(45)38-32-33-39(40(37-38)47-36-31-12-9-6-3)42(46)44-35-30-28-26-24-22-20-18-16-14-11-8-5-2/h32-33,37H,4-31,34-36H2,1-3H3,(H,43,45)(H,44,46)
InChIKeyQTVLALYNFBTPLS-UHFFFAOYSA-N
XLogP12.51
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.08
LogP ≤ 512.51
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-dodecoxy-1-N,4-N-dioctylbenzene-1,4-dicarboxamide
CID 101292977
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
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-hexoxy-1-N,4-N-di(tetradecyl)benzene-1,4-dicarboxamide?
The IUPAC name of 2-hexoxy-1-N,4-N-di(tetradecyl)benzene-1,4-dicarboxamide (CID 101292833) is 2-hexoxy-1-N,4-N-di(tetradecyl)benzene-1,4-dicarboxamide.
What is the SMILES notation for 2-hexoxy-1-N,4-N-di(tetradecyl)benzene-1,4-dicarboxamide?
The canonical SMILES for 2-hexoxy-1-N,4-N-di(tetradecyl)benzene-1,4-dicarboxamide is CCCCCCCCCCCCCCNC(=O)c1ccc(C(=O)NCCCCCCCCCCCCCC)c(OCCCCCC)c1.
What is the InChIKey of 2-hexoxy-1-N,4-N-di(tetradecyl)benzene-1,4-dicarboxamide?
The InChIKey is QTVLALYNFBTPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H76N2O3/c1-4-7-10-13-15-17-19-21-23-25-27-29-34-43-41(45)38-32-33-39(40(37-38)47-36-31-12-9-6-3)42(46)44-35-30-28-26-24-22-20-18-16-14-11-8-5-2/h32-33,37H,4-31,34-36H2,1-3H3,(H,43,45)(H,44,46).
What are the key properties of 2-hexoxy-1-N,4-N-di(tetradecyl)benzene-1,4-dicarboxamide?
2-hexoxy-1-N,4-N-di(tetradecyl)benzene-1,4-dicarboxamide has a molecular weight of 657.08 g/mol, XLogP of 12.51, 34 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxy-1-N,4-N-di(tetradecyl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 101292833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).