N-[[(3S,4S)-3-butyl-3-methoxy-6,6-dimethyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine

C18H33N3O3 — CID 155517710

IUPACN-[[(3S,4S)-3-butyl-3-methoxy-6,6-dimethyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine
SMILESCCCC[C@]1(OC)OOC(C)(C)C[C@H]1CNCCCn1ccnc1
InChIInChI=1S/C18H33N3O3/c1-5-6-8-18(22-4)16(13-17(2,3)23-24-18)14-19-9-7-11-21-12-10-20-15-21/h10,12,15-16,19H,5-9,11,13-14H2,1-4H3/t16-,18-/m0/s1
InChIKeyPWCOZJCWSXMSOC-WMZOPIPTSA-N
MW339.48 g/mol
LogP3.14
Rot. Bonds10

About N-[[(3S,4S)-3-butyl-3-methoxy-6,6-dimethyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine

N-[[(3S,4S)-3-butyl-3-methoxy-6,6-dimethyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine (PubChem CID 155517710) has the molecular formula C18H33N3O3 and a molecular weight of 339.48 g/mol. Its IUPAC name is N-[[(3S,4S)-3-butyl-3-methoxy-6,6-dimethyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[[(3S,4S)-3-butyl-3-methoxy-6,6-dimethyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine
PubChem CID155517710
Molecular FormulaC18H33N3O3
Molecular Weight339.48 g/mol
Exact Mass339.25
IUPAC NameN-[[(3S,4S)-3-butyl-3-methoxy-6,6-dimethyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine
SMILESCCCC[C@]1(OC)OOC(C)(C)C[C@H]1CNCCCn1ccnc1
InChIInChI=1S/C18H33N3O3/c1-5-6-8-18(22-4)16(13-17(2,3)23-24-18)14-19-9-7-11-21-12-10-20-15-21/h10,12,15-16,19H,5-9,11,13-14H2,1-4H3/t16-,18-/m0/s1
InChIKeyPWCOZJCWSXMSOC-WMZOPIPTSA-N
XLogP3.14
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.14
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 N-[[(3S,4S)-3-butyl-3-methoxy-6,6-dimethyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine?
The IUPAC name of N-[[(3S,4S)-3-butyl-3-methoxy-6,6-dimethyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine (CID 155517710) is N-[[(3S,4S)-3-butyl-3-methoxy-6,6-dimethyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine.
What is the SMILES notation for N-[[(3S,4S)-3-butyl-3-methoxy-6,6-dimethyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine?
The canonical SMILES for N-[[(3S,4S)-3-butyl-3-methoxy-6,6-dimethyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine is CCCC[C@]1(OC)OOC(C)(C)C[C@H]1CNCCCn1ccnc1.
What is the InChIKey of N-[[(3S,4S)-3-butyl-3-methoxy-6,6-dimethyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine?
The InChIKey is PWCOZJCWSXMSOC-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H33N3O3/c1-5-6-8-18(22-4)16(13-17(2,3)23-24-18)14-19-9-7-11-21-12-10-20-15-21/h10,12,15-16,19H,5-9,11,13-14H2,1-4H3/t16-,18-/m0/s1.
What are the key properties of N-[[(3S,4S)-3-butyl-3-methoxy-6,6-dimethyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine?
N-[[(3S,4S)-3-butyl-3-methoxy-6,6-dimethyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine has a molecular weight of 339.48 g/mol, XLogP of 3.14, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S)-3-butyl-3-methoxy-6,6-dimethyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine is sourced from PubChem (CID 155517710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).