2,5-didodecoxy-1-N,4-N-bis(prop-2-enyl)benzene-1,4-dicarboxamide

C38H64N2O4 — CID 3780993

IUPAC2,5-didodecoxy-1-N,4-N-bis(prop-2-enyl)benzene-1,4-dicarboxamide
SMILESC=CCNC(=O)c1cc(OCCCCCCCCCCCC)c(C(=O)NCC=C)cc1OCCCCCCCCCCCC
InChIInChI=1S/C38H64N2O4/c1-5-9-11-13-15-17-19-21-23-25-29-43-35-31-34(38(42)40-28-8-4)36(32-33(35)37(41)39-27-7-3)44-30-26-24-22-20-18-16-14-12-10-6-2/h7-8,31-32H,3-6,9-30H2,1-2H3,(H,39,41)(H,40,42)
InChIKeyUEIQZTWKDOVJDV-UHFFFAOYSA-N
MW612.94 g/mol
LogP10.12
Rot. Bonds30

About 2,5-didodecoxy-1-N,4-N-bis(prop-2-enyl)benzene-1,4-dicarboxamide

2,5-didodecoxy-1-N,4-N-bis(prop-2-enyl)benzene-1,4-dicarboxamide (PubChem CID 3780993) has the molecular formula C38H64N2O4 and a molecular weight of 612.94 g/mol. Its IUPAC name is 2,5-didodecoxy-1-N,4-N-bis(prop-2-enyl)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2,5-didodecoxy-1-N,4-N-bis(prop-2-enyl)benzene-1,4-dicarboxamide
PubChem CID3780993
Molecular FormulaC38H64N2O4
Molecular Weight612.94 g/mol
Exact Mass612.49
IUPAC Name2,5-didodecoxy-1-N,4-N-bis(prop-2-enyl)benzene-1,4-dicarboxamide
SMILESC=CCNC(=O)c1cc(OCCCCCCCCCCCC)c(C(=O)NCC=C)cc1OCCCCCCCCCCCC
InChIInChI=1S/C38H64N2O4/c1-5-9-11-13-15-17-19-21-23-25-29-43-35-31-34(38(42)40-28-8-4)36(32-33(35)37(41)39-27-7-3)44-30-26-24-22-20-18-16-14-12-10-6-2/h7-8,31-32H,3-6,9-30H2,1-2H3,(H,39,41)(H,40,42)
InChIKeyUEIQZTWKDOVJDV-UHFFFAOYSA-N
XLogP10.12
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.94
LogP ≤ 510.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-N-prop-2-enylbenzamide
CID 4941031
1-(4-acetyl-2,5-dihexadecoxyphenyl)ethanone
CID 101035610
2,5-di(tridecoxy)benzene-1,4-dicarbonyl chloride
CID 101166018
2-hexoxy-1-N,4-N-di(tetradecyl)benzene-1,4-dicarboxamide
CID 101292833
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

Frequently Asked Questions

What is the IUPAC name of 2,5-didodecoxy-1-N,4-N-bis(prop-2-enyl)benzene-1,4-dicarboxamide?
The IUPAC name of 2,5-didodecoxy-1-N,4-N-bis(prop-2-enyl)benzene-1,4-dicarboxamide (CID 3780993) is 2,5-didodecoxy-1-N,4-N-bis(prop-2-enyl)benzene-1,4-dicarboxamide.
What is the SMILES notation for 2,5-didodecoxy-1-N,4-N-bis(prop-2-enyl)benzene-1,4-dicarboxamide?
The canonical SMILES for 2,5-didodecoxy-1-N,4-N-bis(prop-2-enyl)benzene-1,4-dicarboxamide is C=CCNC(=O)c1cc(OCCCCCCCCCCCC)c(C(=O)NCC=C)cc1OCCCCCCCCCCCC.
What is the InChIKey of 2,5-didodecoxy-1-N,4-N-bis(prop-2-enyl)benzene-1,4-dicarboxamide?
The InChIKey is UEIQZTWKDOVJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H64N2O4/c1-5-9-11-13-15-17-19-21-23-25-29-43-35-31-34(38(42)40-28-8-4)36(32-33(35)37(41)39-27-7-3)44-30-26-24-22-20-18-16-14-12-10-6-2/h7-8,31-32H,3-6,9-30H2,1-2H3,(H,39,41)(H,40,42).
What are the key properties of 2,5-didodecoxy-1-N,4-N-bis(prop-2-enyl)benzene-1,4-dicarboxamide?
2,5-didodecoxy-1-N,4-N-bis(prop-2-enyl)benzene-1,4-dicarboxamide has a molecular weight of 612.94 g/mol, XLogP of 10.12, 30 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-didodecoxy-1-N,4-N-bis(prop-2-enyl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 3780993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).