3-imidazol-1-yl-N-[[(3S,4S)-3,6,6-tributyl-3-methoxydioxan-4-yl]methyl]propan-1-amine

C24H45N3O3 — CID 155541850

IUPAC3-imidazol-1-yl-N-[[(3S,4S)-3,6,6-tributyl-3-methoxydioxan-4-yl]methyl]propan-1-amine
SMILESCCCCC1(CCCC)C[C@@H](CNCCCn2ccnc2)[C@@](CCCC)(OC)OO1
InChIInChI=1S/C24H45N3O3/c1-5-8-12-23(13-9-6-2)19-22(24(28-4,30-29-23)14-10-7-3)20-25-15-11-17-27-18-16-26-21-27/h16,18,21-22,25H,5-15,17,19-20H2,1-4H3/t22-,24-/m0/s1
InChIKeyRQPJDJQFQJTRSF-UPVQGACJSA-N
MW423.64 g/mol
LogP5.48
Rot. Bonds16

About 3-imidazol-1-yl-N-[[(3S,4S)-3,6,6-tributyl-3-methoxydioxan-4-yl]methyl]propan-1-amine

3-imidazol-1-yl-N-[[(3S,4S)-3,6,6-tributyl-3-methoxydioxan-4-yl]methyl]propan-1-amine (PubChem CID 155541850) has the molecular formula C24H45N3O3 and a molecular weight of 423.64 g/mol. Its IUPAC name is 3-imidazol-1-yl-N-[[(3S,4S)-3,6,6-tributyl-3-methoxydioxan-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-imidazol-1-yl-N-[[(3S,4S)-3,6,6-tributyl-3-methoxydioxan-4-yl]methyl]propan-1-amine
PubChem CID155541850
Molecular FormulaC24H45N3O3
Molecular Weight423.64 g/mol
Exact Mass423.35
IUPAC Name3-imidazol-1-yl-N-[[(3S,4S)-3,6,6-tributyl-3-methoxydioxan-4-yl]methyl]propan-1-amine
SMILESCCCCC1(CCCC)C[C@@H](CNCCCn2ccnc2)[C@@](CCCC)(OC)OO1
InChIInChI=1S/C24H45N3O3/c1-5-8-12-23(13-9-6-2)19-22(24(28-4,30-29-23)14-10-7-3)20-25-15-11-17-27-18-16-26-21-27/h16,18,21-22,25H,5-15,17,19-20H2,1-4H3/t22-,24-/m0/s1
InChIKeyRQPJDJQFQJTRSF-UPVQGACJSA-N
XLogP5.48
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.64
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-N-[[(3S,4S)-3,6,6-tributyl-3-methoxydioxan-4-yl]methyl]propan-1-amine?
The IUPAC name of 3-imidazol-1-yl-N-[[(3S,4S)-3,6,6-tributyl-3-methoxydioxan-4-yl]methyl]propan-1-amine (CID 155541850) is 3-imidazol-1-yl-N-[[(3S,4S)-3,6,6-tributyl-3-methoxydioxan-4-yl]methyl]propan-1-amine.
What is the SMILES notation for 3-imidazol-1-yl-N-[[(3S,4S)-3,6,6-tributyl-3-methoxydioxan-4-yl]methyl]propan-1-amine?
The canonical SMILES for 3-imidazol-1-yl-N-[[(3S,4S)-3,6,6-tributyl-3-methoxydioxan-4-yl]methyl]propan-1-amine is CCCCC1(CCCC)C[C@@H](CNCCCn2ccnc2)[C@@](CCCC)(OC)OO1.
What is the InChIKey of 3-imidazol-1-yl-N-[[(3S,4S)-3,6,6-tributyl-3-methoxydioxan-4-yl]methyl]propan-1-amine?
The InChIKey is RQPJDJQFQJTRSF-UPVQGACJSA-N. The full InChI is InChI=1S/C24H45N3O3/c1-5-8-12-23(13-9-6-2)19-22(24(28-4,30-29-23)14-10-7-3)20-25-15-11-17-27-18-16-26-21-27/h16,18,21-22,25H,5-15,17,19-20H2,1-4H3/t22-,24-/m0/s1.
What are the key properties of 3-imidazol-1-yl-N-[[(3S,4S)-3,6,6-tributyl-3-methoxydioxan-4-yl]methyl]propan-1-amine?
3-imidazol-1-yl-N-[[(3S,4S)-3,6,6-tributyl-3-methoxydioxan-4-yl]methyl]propan-1-amine has a molecular weight of 423.64 g/mol, XLogP of 5.48, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-N-[[(3S,4S)-3,6,6-tributyl-3-methoxydioxan-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 155541850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).