4-N-[3-[3-[3-[3-[3-(4-aminoanilino)propyl]imidazolidin-1-yl]propyl]imidazolidin-1-yl]propyl]benzene-1,4-diamine

C27H44N8 — CID 20675618

IUPAC4-N-[3-[3-[3-[3-[3-(4-aminoanilino)propyl]imidazolidin-1-yl]propyl]imidazolidin-1-yl]propyl]benzene-1,4-diamine
SMILESNc1ccc(NCCCN2CCN(CCCN3CCN(CCCNc4ccc(N)cc4)C3)C2)cc1
InChIInChI=1S/C27H44N8/c28-24-4-8-26(9-5-24)30-12-1-14-32-18-20-34(22-32)16-3-17-35-21-19-33(23-35)15-2-13-31-27-10-6-25(29)7-11-27/h4-11,30-31H,1-3,12-23,28-29H2
InChIKeyWRFVZNRCEJPKSC-UHFFFAOYSA-N
MW480.71 g/mol
LogP2.70
Rot. Bonds14

About 4-N-[3-[3-[3-[3-[3-(4-aminoanilino)propyl]imidazolidin-1-yl]propyl]imidazolidin-1-yl]propyl]benzene-1,4-diamine

4-N-[3-[3-[3-[3-[3-(4-aminoanilino)propyl]imidazolidin-1-yl]propyl]imidazolidin-1-yl]propyl]benzene-1,4-diamine (PubChem CID 20675618) has the molecular formula C27H44N8 and a molecular weight of 480.71 g/mol. Its IUPAC name is 4-N-[3-[3-[3-[3-[3-(4-aminoanilino)propyl]imidazolidin-1-yl]propyl]imidazolidin-1-yl]propyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[3-[3-[3-[3-[3-(4-aminoanilino)propyl]imidazolidin-1-yl]propyl]imidazolidin-1-yl]propyl]benzene-1,4-diamine
PubChem CID20675618
Molecular FormulaC27H44N8
Molecular Weight480.71 g/mol
Exact Mass480.37
IUPAC Name4-N-[3-[3-[3-[3-[3-(4-aminoanilino)propyl]imidazolidin-1-yl]propyl]imidazolidin-1-yl]propyl]benzene-1,4-diamine
SMILESNc1ccc(NCCCN2CCN(CCCN3CCN(CCCNc4ccc(N)cc4)C3)C2)cc1
InChIInChI=1S/C27H44N8/c28-24-4-8-26(9-5-24)30-12-1-14-32-18-20-34(22-32)16-3-17-35-21-19-33(23-35)15-2-13-31-27-10-6-25(29)7-11-27/h4-11,30-31H,1-3,12-23,28-29H2
InChIKeyWRFVZNRCEJPKSC-UHFFFAOYSA-N
XLogP2.70
TPSA89.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.71
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[3-[3-[3-[3-(4-aminoanilino)propyl]imidazolidin-1-yl]propyl]imidazolidin-1-yl]propyl]benzene-1,4-diamine?
The IUPAC name of 4-N-[3-[3-[3-[3-[3-(4-aminoanilino)propyl]imidazolidin-1-yl]propyl]imidazolidin-1-yl]propyl]benzene-1,4-diamine (CID 20675618) is 4-N-[3-[3-[3-[3-[3-(4-aminoanilino)propyl]imidazolidin-1-yl]propyl]imidazolidin-1-yl]propyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[3-[3-[3-[3-[3-(4-aminoanilino)propyl]imidazolidin-1-yl]propyl]imidazolidin-1-yl]propyl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[3-[3-[3-[3-[3-(4-aminoanilino)propyl]imidazolidin-1-yl]propyl]imidazolidin-1-yl]propyl]benzene-1,4-diamine is Nc1ccc(NCCCN2CCN(CCCN3CCN(CCCNc4ccc(N)cc4)C3)C2)cc1.
What is the InChIKey of 4-N-[3-[3-[3-[3-[3-(4-aminoanilino)propyl]imidazolidin-1-yl]propyl]imidazolidin-1-yl]propyl]benzene-1,4-diamine?
The InChIKey is WRFVZNRCEJPKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N8/c28-24-4-8-26(9-5-24)30-12-1-14-32-18-20-34(22-32)16-3-17-35-21-19-33(23-35)15-2-13-31-27-10-6-25(29)7-11-27/h4-11,30-31H,1-3,12-23,28-29H2.
What are the key properties of 4-N-[3-[3-[3-[3-[3-(4-aminoanilino)propyl]imidazolidin-1-yl]propyl]imidazolidin-1-yl]propyl]benzene-1,4-diamine?
4-N-[3-[3-[3-[3-[3-(4-aminoanilino)propyl]imidazolidin-1-yl]propyl]imidazolidin-1-yl]propyl]benzene-1,4-diamine has a molecular weight of 480.71 g/mol, XLogP of 2.70, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-[3-[3-[3-[3-(4-aminoanilino)propyl]imidazolidin-1-yl]propyl]imidazolidin-1-yl]propyl]benzene-1,4-diamine is sourced from PubChem (CID 20675618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).