N-[[(3R,4S)-6,6-dibutyl-3-methoxy-3-methyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine

C21H39N3O3 — CID 155562653

IUPACN-[[(3R,4S)-6,6-dibutyl-3-methoxy-3-methyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine
SMILESCCCCC1(CCCC)C[C@@H](CNCCCn2ccnc2)[C@](C)(OC)OO1
InChIInChI=1S/C21H39N3O3/c1-5-7-10-21(11-8-6-2)16-19(20(3,25-4)26-27-21)17-22-12-9-14-24-15-13-23-18-24/h13,15,18-19,22H,5-12,14,16-17H2,1-4H3/t19-,20+/m0/s1
InChIKeyZRJTUXPFSLFBIV-VQTJNVASSA-N
MW381.56 g/mol
LogP4.31
Rot. Bonds13

About N-[[(3R,4S)-6,6-dibutyl-3-methoxy-3-methyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine

N-[[(3R,4S)-6,6-dibutyl-3-methoxy-3-methyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine (PubChem CID 155562653) has the molecular formula C21H39N3O3 and a molecular weight of 381.56 g/mol. Its IUPAC name is N-[[(3R,4S)-6,6-dibutyl-3-methoxy-3-methyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[[(3R,4S)-6,6-dibutyl-3-methoxy-3-methyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine
PubChem CID155562653
Molecular FormulaC21H39N3O3
Molecular Weight381.56 g/mol
Exact Mass381.30
IUPAC NameN-[[(3R,4S)-6,6-dibutyl-3-methoxy-3-methyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine
SMILESCCCCC1(CCCC)C[C@@H](CNCCCn2ccnc2)[C@](C)(OC)OO1
InChIInChI=1S/C21H39N3O3/c1-5-7-10-21(11-8-6-2)16-19(20(3,25-4)26-27-21)17-22-12-9-14-24-15-13-23-18-24/h13,15,18-19,22H,5-12,14,16-17H2,1-4H3/t19-,20+/m0/s1
InChIKeyZRJTUXPFSLFBIV-VQTJNVASSA-N
XLogP4.31
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
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': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4S)-6,6-dibutyl-3-methoxy-3-methyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine?
The IUPAC name of N-[[(3R,4S)-6,6-dibutyl-3-methoxy-3-methyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine (CID 155562653) is N-[[(3R,4S)-6,6-dibutyl-3-methoxy-3-methyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine.
What is the SMILES notation for N-[[(3R,4S)-6,6-dibutyl-3-methoxy-3-methyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine?
The canonical SMILES for N-[[(3R,4S)-6,6-dibutyl-3-methoxy-3-methyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine is CCCCC1(CCCC)C[C@@H](CNCCCn2ccnc2)[C@](C)(OC)OO1.
What is the InChIKey of N-[[(3R,4S)-6,6-dibutyl-3-methoxy-3-methyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine?
The InChIKey is ZRJTUXPFSLFBIV-VQTJNVASSA-N. The full InChI is InChI=1S/C21H39N3O3/c1-5-7-10-21(11-8-6-2)16-19(20(3,25-4)26-27-21)17-22-12-9-14-24-15-13-23-18-24/h13,15,18-19,22H,5-12,14,16-17H2,1-4H3/t19-,20+/m0/s1.
What are the key properties of N-[[(3R,4S)-6,6-dibutyl-3-methoxy-3-methyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine?
N-[[(3R,4S)-6,6-dibutyl-3-methoxy-3-methyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine has a molecular weight of 381.56 g/mol, XLogP of 4.31, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4S)-6,6-dibutyl-3-methoxy-3-methyldioxan-4-yl]methyl]-3-imidazol-1-ylpropan-1-amine is sourced from PubChem (CID 155562653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).