1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide

C32H40N2O4 — CID 17094971

IUPAC1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide
SMILESCCCCCCOc1cccc(NC(=O)c2ccc(C(=O)Nc3cccc(OCCCCCC)c3)cc2)c1
InChIInChI=1S/C32H40N2O4/c1-3-5-7-9-21-37-29-15-11-13-27(23-29)33-31(35)25-17-19-26(20-18-25)32(36)34-28-14-12-16-30(24-28)38-22-10-8-6-4-2/h11-20,23-24H,3-10,21-22H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyNEGFGUQXKPJALR-UHFFFAOYSA-N
MW516.68 g/mol
LogP8.11
Rot. Bonds16

About 1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide

1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide (PubChem CID 17094971) has the molecular formula C32H40N2O4 and a molecular weight of 516.68 g/mol. Its IUPAC name is 1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide
PubChem CID17094971
Molecular FormulaC32H40N2O4
Molecular Weight516.68 g/mol
Exact Mass516.30
IUPAC Name1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide
SMILESCCCCCCOc1cccc(NC(=O)c2ccc(C(=O)Nc3cccc(OCCCCCC)c3)cc2)c1
InChIInChI=1S/C32H40N2O4/c1-3-5-7-9-21-37-29-15-11-13-27(23-29)33-31(35)25-17-19-26(20-18-25)32(36)34-28-14-12-16-30(24-28)38-22-10-8-6-4-2/h11-20,23-24H,3-10,21-22H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyNEGFGUQXKPJALR-UHFFFAOYSA-N
XLogP8.11
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 58.11
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

4-butoxy-N-(3-hexoxyphenyl)benzamide
CID 17094812
N-(3-heptoxyphenyl)-4-methylbenzamide
CID 17138098
4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17123562
4-hydroxy-N-(3-pentoxyphenyl)benzamide
CID 54418426
N-(3-heptoxyphenyl)-4-propan-2-ylbenzamide
CID 17177482
4-hexoxy-N-(3-methoxyphenyl)benzamide
CID 4933605
N-(3-hexoxyphenyl)-4-(2-methylpropoxy)benzamide
CID 17094813
N-(3-hexoxyphenyl)-4-(2-methylprop-2-enoxy)benzamide
CID 17123828
4-butan-2-yloxy-N-(3-heptoxyphenyl)benzamide
CID 17141359
4-butan-2-yloxy-N-(3-hexoxyphenyl)benzamide
CID 17141337
N-[3-(2-methylpropoxy)phenyl]-4-pentoxybenzamide
CID 17079611
3-chloro-N-(3-hexoxyphenyl)benzamide
CID 17094792

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide (CID 17094971) is 1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide is CCCCCCOc1cccc(NC(=O)c2ccc(C(=O)Nc3cccc(OCCCCCC)c3)cc2)c1.
What is the InChIKey of 1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide?
The InChIKey is NEGFGUQXKPJALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O4/c1-3-5-7-9-21-37-29-15-11-13-27(23-29)33-31(35)25-17-19-26(20-18-25)32(36)34-28-14-12-16-30(24-28)38-22-10-8-6-4-2/h11-20,23-24H,3-10,21-22H2,1-2H3,(H,33,35)(H,34,36).
What are the key properties of 1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide?
1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide has a molecular weight of 516.68 g/mol, XLogP of 8.11, 16 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(3-hexoxyphenyl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 17094971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).