2-[imidazol-1-yl-[2-(4-phenoxybutoxy)phenyl]methylidene]pyrrolidin-1-amine

C24H28N4O2 — CID 67412784

IUPAC2-[imidazol-1-yl-[2-(4-phenoxybutoxy)phenyl]methylidene]pyrrolidin-1-amine
SMILESNN1CCCC1=C(c1ccccc1OCCCCOc1ccccc1)n1ccnc1
InChIInChI=1S/C24H28N4O2/c25-28-15-8-12-22(28)24(27-16-14-26-19-27)21-11-4-5-13-23(21)30-18-7-6-17-29-20-9-2-1-3-10-20/h1-5,9-11,13-14,16,19H,6-8,12,15,17-18,25H2
InChIKeyXBOCIWSONKEXGO-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.31
Rot. Bonds9

About 2-[imidazol-1-yl-[2-(4-phenoxybutoxy)phenyl]methylidene]pyrrolidin-1-amine

2-[imidazol-1-yl-[2-(4-phenoxybutoxy)phenyl]methylidene]pyrrolidin-1-amine (PubChem CID 67412784) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-[imidazol-1-yl-[2-(4-phenoxybutoxy)phenyl]methylidene]pyrrolidin-1-amine.

Molecular Properties

Compound Name2-[imidazol-1-yl-[2-(4-phenoxybutoxy)phenyl]methylidene]pyrrolidin-1-amine
PubChem CID67412784
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name2-[imidazol-1-yl-[2-(4-phenoxybutoxy)phenyl]methylidene]pyrrolidin-1-amine
SMILESNN1CCCC1=C(c1ccccc1OCCCCOc1ccccc1)n1ccnc1
InChIInChI=1S/C24H28N4O2/c25-28-15-8-12-22(28)24(27-16-14-26-19-27)21-11-4-5-13-23(21)30-18-7-6-17-29-20-9-2-1-3-10-20/h1-5,9-11,13-14,16,19H,6-8,12,15,17-18,25H2
InChIKeyXBOCIWSONKEXGO-UHFFFAOYSA-N
XLogP4.31
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[imidazol-1-yl-[2-(4-phenoxybutoxy)phenyl]methylidene]pyrrolidin-1-amine?
The IUPAC name of 2-[imidazol-1-yl-[2-(4-phenoxybutoxy)phenyl]methylidene]pyrrolidin-1-amine (CID 67412784) is 2-[imidazol-1-yl-[2-(4-phenoxybutoxy)phenyl]methylidene]pyrrolidin-1-amine.
What is the SMILES notation for 2-[imidazol-1-yl-[2-(4-phenoxybutoxy)phenyl]methylidene]pyrrolidin-1-amine?
The canonical SMILES for 2-[imidazol-1-yl-[2-(4-phenoxybutoxy)phenyl]methylidene]pyrrolidin-1-amine is NN1CCCC1=C(c1ccccc1OCCCCOc1ccccc1)n1ccnc1.
What is the InChIKey of 2-[imidazol-1-yl-[2-(4-phenoxybutoxy)phenyl]methylidene]pyrrolidin-1-amine?
The InChIKey is XBOCIWSONKEXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c25-28-15-8-12-22(28)24(27-16-14-26-19-27)21-11-4-5-13-23(21)30-18-7-6-17-29-20-9-2-1-3-10-20/h1-5,9-11,13-14,16,19H,6-8,12,15,17-18,25H2.
What are the key properties of 2-[imidazol-1-yl-[2-(4-phenoxybutoxy)phenyl]methylidene]pyrrolidin-1-amine?
2-[imidazol-1-yl-[2-(4-phenoxybutoxy)phenyl]methylidene]pyrrolidin-1-amine has a molecular weight of 404.51 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[imidazol-1-yl-[2-(4-phenoxybutoxy)phenyl]methylidene]pyrrolidin-1-amine is sourced from PubChem (CID 67412784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).