N-(3-imidazol-1-ylpropyl)-1-[4-(4-phenoxybutoxy)phenyl]propan-2-amine

C25H33N3O2 — CID 44534214

IUPACN-(3-imidazol-1-ylpropyl)-1-[4-(4-phenoxybutoxy)phenyl]propan-2-amine
SMILESCC(Cc1ccc(OCCCCOc2ccccc2)cc1)NCCCn1ccnc1
InChIInChI=1S/C25H33N3O2/c1-22(27-14-7-16-28-17-15-26-21-28)20-23-10-12-25(13-11-23)30-19-6-5-18-29-24-8-3-2-4-9-24/h2-4,8-13,15,17,21-22,27H,5-7,14,16,18-20H2,1H3
InChIKeyYQMXCTAECQYUPO-UHFFFAOYSA-N
MW407.56 g/mol
LogP4.73
Rot. Bonds14

About N-(3-imidazol-1-ylpropyl)-1-[4-(4-phenoxybutoxy)phenyl]propan-2-amine

N-(3-imidazol-1-ylpropyl)-1-[4-(4-phenoxybutoxy)phenyl]propan-2-amine (PubChem CID 44534214) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-1-[4-(4-phenoxybutoxy)phenyl]propan-2-amine.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-1-[4-(4-phenoxybutoxy)phenyl]propan-2-amine
PubChem CID44534214
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC NameN-(3-imidazol-1-ylpropyl)-1-[4-(4-phenoxybutoxy)phenyl]propan-2-amine
SMILESCC(Cc1ccc(OCCCCOc2ccccc2)cc1)NCCCn1ccnc1
InChIInChI=1S/C25H33N3O2/c1-22(27-14-7-16-28-17-15-26-21-28)20-23-10-12-25(13-11-23)30-19-6-5-18-29-24-8-3-2-4-9-24/h2-4,8-13,15,17,21-22,27H,5-7,14,16,18-20H2,1H3
InChIKeyYQMXCTAECQYUPO-UHFFFAOYSA-N
XLogP4.73
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-(3-imidazol-1-ylpropyl)-1-[4-(4-phenoxybutoxy)phenyl]propan-2-amine?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-1-[4-(4-phenoxybutoxy)phenyl]propan-2-amine (CID 44534214) is N-(3-imidazol-1-ylpropyl)-1-[4-(4-phenoxybutoxy)phenyl]propan-2-amine.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-1-[4-(4-phenoxybutoxy)phenyl]propan-2-amine?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-1-[4-(4-phenoxybutoxy)phenyl]propan-2-amine is CC(Cc1ccc(OCCCCOc2ccccc2)cc1)NCCCn1ccnc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-1-[4-(4-phenoxybutoxy)phenyl]propan-2-amine?
The InChIKey is YQMXCTAECQYUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-22(27-14-7-16-28-17-15-26-21-28)20-23-10-12-25(13-11-23)30-19-6-5-18-29-24-8-3-2-4-9-24/h2-4,8-13,15,17,21-22,27H,5-7,14,16,18-20H2,1H3.
What are the key properties of N-(3-imidazol-1-ylpropyl)-1-[4-(4-phenoxybutoxy)phenyl]propan-2-amine?
N-(3-imidazol-1-ylpropyl)-1-[4-(4-phenoxybutoxy)phenyl]propan-2-amine has a molecular weight of 407.56 g/mol, XLogP of 4.73, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-1-[4-(4-phenoxybutoxy)phenyl]propan-2-amine is sourced from PubChem (CID 44534214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).