ethane;2-ethoxy-N-methylethanamine;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol

C24H44N6O2 — CID 168903277

IUPACethane;2-ethoxy-N-methylethanamine;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol
SMILESCC.CCOCCNC.CN1C2CCC1CN(C(/C=C(\N)c1ccccc1O)=C(N)N)C2
InChIInChI=1S/C17H25N5O.C5H13NO.C2H6/c1-21-11-6-7-12(21)10-22(9-11)15(17(19)20)8-14(18)13-4-2-3-5-16(13)23;1-3-7-5-4-6-2;1-2/h2-5,8,11-12,23H,6-7,9-10,18-20H2,1H3;6H,3-5H2,1-2H3;1-2H3/b14-8-;;
InChIKeyDNTKNLCITQIILC-KPHFHJPJSA-N
MW448.66 g/mol
LogP1.83
Rot. Bonds7

About ethane;2-ethoxy-N-methylethanamine;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol

ethane;2-ethoxy-N-methylethanamine;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol (PubChem CID 168903277) has the molecular formula C24H44N6O2 and a molecular weight of 448.66 g/mol. Its IUPAC name is ethane;2-ethoxy-N-methylethanamine;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol.

Molecular Properties

Compound Nameethane;2-ethoxy-N-methylethanamine;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol
PubChem CID168903277
Molecular FormulaC24H44N6O2
Molecular Weight448.66 g/mol
Exact Mass448.35
IUPAC Nameethane;2-ethoxy-N-methylethanamine;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol
SMILESCC.CCOCCNC.CN1C2CCC1CN(C(/C=C(\N)c1ccccc1O)=C(N)N)C2
InChIInChI=1S/C17H25N5O.C5H13NO.C2H6/c1-21-11-6-7-12(21)10-22(9-11)15(17(19)20)8-14(18)13-4-2-3-5-16(13)23;1-3-7-5-4-6-2;1-2/h2-5,8,11-12,23H,6-7,9-10,18-20H2,1H3;6H,3-5H2,1-2H3;1-2H3/b14-8-;;
InChIKeyDNTKNLCITQIILC-KPHFHJPJSA-N
XLogP1.83
TPSA126.03 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.66
LogP ≤ 51.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-ethoxy-N-methylethanamine;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol?
The IUPAC name of ethane;2-ethoxy-N-methylethanamine;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol (CID 168903277) is ethane;2-ethoxy-N-methylethanamine;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol.
What is the SMILES notation for ethane;2-ethoxy-N-methylethanamine;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol?
The canonical SMILES for ethane;2-ethoxy-N-methylethanamine;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol is CC.CCOCCNC.CN1C2CCC1CN(C(/C=C(\N)c1ccccc1O)=C(N)N)C2.
What is the InChIKey of ethane;2-ethoxy-N-methylethanamine;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol?
The InChIKey is DNTKNLCITQIILC-KPHFHJPJSA-N. The full InChI is InChI=1S/C17H25N5O.C5H13NO.C2H6/c1-21-11-6-7-12(21)10-22(9-11)15(17(19)20)8-14(18)13-4-2-3-5-16(13)23;1-3-7-5-4-6-2;1-2/h2-5,8,11-12,23H,6-7,9-10,18-20H2,1H3;6H,3-5H2,1-2H3;1-2H3/b14-8-;;.
What are the key properties of ethane;2-ethoxy-N-methylethanamine;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol?
ethane;2-ethoxy-N-methylethanamine;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol has a molecular weight of 448.66 g/mol, XLogP of 1.83, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethoxy-N-methylethanamine;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol is sourced from PubChem (CID 168903277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).