2,4-bis(4-aminobutyl)benzene-1,3-dicarboxamide

C16H26N4O2 — CID 19913242

IUPAC2,4-bis(4-aminobutyl)benzene-1,3-dicarboxamide
SMILESNCCCCc1ccc(C(N)=O)c(CCCCN)c1C(N)=O
InChIInChI=1S/C16H26N4O2/c17-9-3-1-5-11-7-8-13(15(19)21)12(6-2-4-10-18)14(11)16(20)22/h7-8H,1-6,9-10,17-18H2,(H2,19,21)(H2,20,22)
InChIKeyJWSHGFKHFXIPEJ-UHFFFAOYSA-N
MW306.41 g/mol
LogP0.45
Rot. Bonds10

About 2,4-bis(4-aminobutyl)benzene-1,3-dicarboxamide

2,4-bis(4-aminobutyl)benzene-1,3-dicarboxamide (PubChem CID 19913242) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2,4-bis(4-aminobutyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name2,4-bis(4-aminobutyl)benzene-1,3-dicarboxamide
PubChem CID19913242
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name2,4-bis(4-aminobutyl)benzene-1,3-dicarboxamide
SMILESNCCCCc1ccc(C(N)=O)c(CCCCN)c1C(N)=O
InChIInChI=1S/C16H26N4O2/c17-9-3-1-5-11-7-8-13(15(19)21)12(6-2-4-10-18)14(11)16(20)22/h7-8H,1-6,9-10,17-18H2,(H2,19,21)(H2,20,22)
InChIKeyJWSHGFKHFXIPEJ-UHFFFAOYSA-N
XLogP0.45
TPSA138.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.45
H-Bond Donors ≤ 54
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 2,4-bis(4-aminobutyl)benzene-1,3-dicarboxamide?
The IUPAC name of 2,4-bis(4-aminobutyl)benzene-1,3-dicarboxamide (CID 19913242) is 2,4-bis(4-aminobutyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 2,4-bis(4-aminobutyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 2,4-bis(4-aminobutyl)benzene-1,3-dicarboxamide is NCCCCc1ccc(C(N)=O)c(CCCCN)c1C(N)=O.
What is the InChIKey of 2,4-bis(4-aminobutyl)benzene-1,3-dicarboxamide?
The InChIKey is JWSHGFKHFXIPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c17-9-3-1-5-11-7-8-13(15(19)21)12(6-2-4-10-18)14(11)16(20)22/h7-8H,1-6,9-10,17-18H2,(H2,19,21)(H2,20,22).
What are the key properties of 2,4-bis(4-aminobutyl)benzene-1,3-dicarboxamide?
2,4-bis(4-aminobutyl)benzene-1,3-dicarboxamide has a molecular weight of 306.41 g/mol, XLogP of 0.45, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-aminobutyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 19913242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).