2-[[amino-[(Z)-2-amino-3-[2-(2-propoxyethoxy)ethoxy]prop-1-enyl]amino]methyl]-6-methoxy-4-methyloxane-3,5-diol;propane

C21H45N3O7 — CID 156709184

IUPAC2-[[amino-[(Z)-2-amino-3-[2-(2-propoxyethoxy)ethoxy]prop-1-enyl]amino]methyl]-6-methoxy-4-methyloxane-3,5-diol;propane
SMILESCCC.CCCOCCOCCOC/C(N)=C/N(N)CC1OC(OC)C(O)C(C)C1O
InChIInChI=1S/C18H37N3O7.C3H8/c1-4-5-25-6-7-26-8-9-27-12-14(19)10-21(20)11-15-16(22)13(2)17(23)18(24-3)28-15;1-3-2/h10,13,15-18,22-23H,4-9,11-12,19-20H2,1-3H3;3H2,1-2H3/b14-10-;
InChIKeyDQXBIFNJUJTHRA-DZOOLQPHSA-N
MW451.61 g/mol
LogP0.57
Rot. Bonds14

About 2-[[amino-[(Z)-2-amino-3-[2-(2-propoxyethoxy)ethoxy]prop-1-enyl]amino]methyl]-6-methoxy-4-methyloxane-3,5-diol;propane

2-[[amino-[(Z)-2-amino-3-[2-(2-propoxyethoxy)ethoxy]prop-1-enyl]amino]methyl]-6-methoxy-4-methyloxane-3,5-diol;propane (PubChem CID 156709184) has the molecular formula C21H45N3O7 and a molecular weight of 451.61 g/mol. Its IUPAC name is 2-[[amino-[(Z)-2-amino-3-[2-(2-propoxyethoxy)ethoxy]prop-1-enyl]amino]methyl]-6-methoxy-4-methyloxane-3,5-diol;propane.

Molecular Properties

Compound Name2-[[amino-[(Z)-2-amino-3-[2-(2-propoxyethoxy)ethoxy]prop-1-enyl]amino]methyl]-6-methoxy-4-methyloxane-3,5-diol;propane
PubChem CID156709184
Molecular FormulaC21H45N3O7
Molecular Weight451.61 g/mol
Exact Mass451.33
IUPAC Name2-[[amino-[(Z)-2-amino-3-[2-(2-propoxyethoxy)ethoxy]prop-1-enyl]amino]methyl]-6-methoxy-4-methyloxane-3,5-diol;propane
SMILESCCC.CCCOCCOCCOC/C(N)=C/N(N)CC1OC(OC)C(O)C(C)C1O
InChIInChI=1S/C18H37N3O7.C3H8/c1-4-5-25-6-7-26-8-9-27-12-14(19)10-21(20)11-15-16(22)13(2)17(23)18(24-3)28-15;1-3-2/h10,13,15-18,22-23H,4-9,11-12,19-20H2,1-3H3;3H2,1-2H3/b14-10-;
InChIKeyDQXBIFNJUJTHRA-DZOOLQPHSA-N
XLogP0.57
TPSA141.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[amino-[(Z)-2-amino-3-propoxyprop-1-enyl]amino]propan-2-one
CID 142369657
(2R,4R,5R)-5-ethyl-2-methoxy-4-methyloxolan-3-ol
CID 118680820
(3R,5R,6R)-2-(aminomethyl)-6-methoxy-4,5-dimethyloxan-3-ol
CID 54071256
(4S,5S,6R)-2-(aminomethyl)-6-methoxyoxane-3,4,5-triol
CID 59109229
(2R,3R,4S,5S,6S)-2-(aminomethyl)-6-methoxyoxane-3,4,5-triol
CID 131089341
(2R,3R,4S,5R,6S)-2-(aminomethyl)-6-methoxyoxane-3,4,5-triol;hydrochloride
CID 131842478
ethane;6-methoxy-5-methyl-2-propyloxane-3,4-diol
CID 168912950
2-ethyl-6-methoxyoxane-3,4,5-triol
CID 21334747
(3R,4R,6R)-2-ethyl-6-methoxyoxane-3,4,5-triol
CID 58503038
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[2-(2-propoxyethoxy)ethoxy]oxane-3,4,5-triol
CID 169209714
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(2-propoxyethoxy)oxane-3,4,5-triol
CID 118887899
(2S,3R,4S,5S,6S)-6-(hydroxymethyl)-2-methoxy-5-methyloxane-3,4-diol
CID 162222185

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[(Z)-2-amino-3-[2-(2-propoxyethoxy)ethoxy]prop-1-enyl]amino]methyl]-6-methoxy-4-methyloxane-3,5-diol;propane?
The IUPAC name of 2-[[amino-[(Z)-2-amino-3-[2-(2-propoxyethoxy)ethoxy]prop-1-enyl]amino]methyl]-6-methoxy-4-methyloxane-3,5-diol;propane (CID 156709184) is 2-[[amino-[(Z)-2-amino-3-[2-(2-propoxyethoxy)ethoxy]prop-1-enyl]amino]methyl]-6-methoxy-4-methyloxane-3,5-diol;propane.
What is the SMILES notation for 2-[[amino-[(Z)-2-amino-3-[2-(2-propoxyethoxy)ethoxy]prop-1-enyl]amino]methyl]-6-methoxy-4-methyloxane-3,5-diol;propane?
The canonical SMILES for 2-[[amino-[(Z)-2-amino-3-[2-(2-propoxyethoxy)ethoxy]prop-1-enyl]amino]methyl]-6-methoxy-4-methyloxane-3,5-diol;propane is CCC.CCCOCCOCCOC/C(N)=C/N(N)CC1OC(OC)C(O)C(C)C1O.
What is the InChIKey of 2-[[amino-[(Z)-2-amino-3-[2-(2-propoxyethoxy)ethoxy]prop-1-enyl]amino]methyl]-6-methoxy-4-methyloxane-3,5-diol;propane?
The InChIKey is DQXBIFNJUJTHRA-DZOOLQPHSA-N. The full InChI is InChI=1S/C18H37N3O7.C3H8/c1-4-5-25-6-7-26-8-9-27-12-14(19)10-21(20)11-15-16(22)13(2)17(23)18(24-3)28-15;1-3-2/h10,13,15-18,22-23H,4-9,11-12,19-20H2,1-3H3;3H2,1-2H3/b14-10-;.
What are the key properties of 2-[[amino-[(Z)-2-amino-3-[2-(2-propoxyethoxy)ethoxy]prop-1-enyl]amino]methyl]-6-methoxy-4-methyloxane-3,5-diol;propane?
2-[[amino-[(Z)-2-amino-3-[2-(2-propoxyethoxy)ethoxy]prop-1-enyl]amino]methyl]-6-methoxy-4-methyloxane-3,5-diol;propane has a molecular weight of 451.61 g/mol, XLogP of 0.57, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[(Z)-2-amino-3-[2-(2-propoxyethoxy)ethoxy]prop-1-enyl]amino]methyl]-6-methoxy-4-methyloxane-3,5-diol;propane is sourced from PubChem (CID 156709184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).