1-N,3-N-bis(3-butoxyphenyl)benzene-1,3-dicarboxamide

C28H32N2O4 — CID 4014602

IUPAC1-N,3-N-bis(3-butoxyphenyl)benzene-1,3-dicarboxamide
SMILESCCCCOc1cccc(NC(=O)c2cccc(C(=O)Nc3cccc(OCCCC)c3)c2)c1
InChIInChI=1S/C28H32N2O4/c1-3-5-16-33-25-14-8-12-23(19-25)29-27(31)21-10-7-11-22(18-21)28(32)30-24-13-9-15-26(20-24)34-17-6-4-2/h7-15,18-20H,3-6,16-17H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyHFVQKHZAJDHPFE-UHFFFAOYSA-N
MW460.57 g/mol
LogP6.55
Rot. Bonds12

About 1-N,3-N-bis(3-butoxyphenyl)benzene-1,3-dicarboxamide

1-N,3-N-bis(3-butoxyphenyl)benzene-1,3-dicarboxamide (PubChem CID 4014602) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is 1-N,3-N-bis(3-butoxyphenyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(3-butoxyphenyl)benzene-1,3-dicarboxamide
PubChem CID4014602
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name1-N,3-N-bis(3-butoxyphenyl)benzene-1,3-dicarboxamide
SMILESCCCCOc1cccc(NC(=O)c2cccc(C(=O)Nc3cccc(OCCCC)c3)c2)c1
InChIInChI=1S/C28H32N2O4/c1-3-5-16-33-25-14-8-12-23(19-25)29-27(31)21-10-7-11-22(18-21)28(32)30-24-13-9-15-26(20-24)34-17-6-4-2/h7-15,18-20H,3-6,16-17H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyHFVQKHZAJDHPFE-UHFFFAOYSA-N
XLogP6.55
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 56.55
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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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(3-butoxyphenyl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis(3-butoxyphenyl)benzene-1,3-dicarboxamide (CID 4014602) is 1-N,3-N-bis(3-butoxyphenyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis(3-butoxyphenyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis(3-butoxyphenyl)benzene-1,3-dicarboxamide is CCCCOc1cccc(NC(=O)c2cccc(C(=O)Nc3cccc(OCCCC)c3)c2)c1.
What is the InChIKey of 1-N,3-N-bis(3-butoxyphenyl)benzene-1,3-dicarboxamide?
The InChIKey is HFVQKHZAJDHPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-3-5-16-33-25-14-8-12-23(19-25)29-27(31)21-10-7-11-22(18-21)28(32)30-24-13-9-15-26(20-24)34-17-6-4-2/h7-15,18-20H,3-6,16-17H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of 1-N,3-N-bis(3-butoxyphenyl)benzene-1,3-dicarboxamide?
1-N,3-N-bis(3-butoxyphenyl)benzene-1,3-dicarboxamide has a molecular weight of 460.57 g/mol, XLogP of 6.55, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(3-butoxyphenyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 4014602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).