2-(diaminomethylideneamino)ethyl 2-methyl-2-[(2-methyl-2-pentoxypropanoyl)oxymethyl]-3-propan-2-yloxypropanoate

C20H39N3O6 — CID 166909839

IUPAC2-(diaminomethylideneamino)ethyl 2-methyl-2-[(2-methyl-2-pentoxypropanoyl)oxymethyl]-3-propan-2-yloxypropanoate
SMILESCCCCCOC(C)(C)C(=O)OCC(C)(COC(C)C)C(=O)OCCN=C(N)N
InChIInChI=1S/C20H39N3O6/c1-7-8-9-11-29-19(4,5)16(24)28-14-20(6,13-27-15(2)3)17(25)26-12-10-23-18(21)22/h15H,7-14H2,1-6H3,(H4,21,22,23)
InChIKeyJCQKRQMIWPIWNG-UHFFFAOYSA-N
MW417.55 g/mol
LogP1.76
Rot. Bonds15

About 2-(diaminomethylideneamino)ethyl 2-methyl-2-[(2-methyl-2-pentoxypropanoyl)oxymethyl]-3-propan-2-yloxypropanoate

2-(diaminomethylideneamino)ethyl 2-methyl-2-[(2-methyl-2-pentoxypropanoyl)oxymethyl]-3-propan-2-yloxypropanoate (PubChem CID 166909839) has the molecular formula C20H39N3O6 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)ethyl 2-methyl-2-[(2-methyl-2-pentoxypropanoyl)oxymethyl]-3-propan-2-yloxypropanoate.

Molecular Properties

Compound Name2-(diaminomethylideneamino)ethyl 2-methyl-2-[(2-methyl-2-pentoxypropanoyl)oxymethyl]-3-propan-2-yloxypropanoate
PubChem CID166909839
Molecular FormulaC20H39N3O6
Molecular Weight417.55 g/mol
Exact Mass417.28
IUPAC Name2-(diaminomethylideneamino)ethyl 2-methyl-2-[(2-methyl-2-pentoxypropanoyl)oxymethyl]-3-propan-2-yloxypropanoate
SMILESCCCCCOC(C)(C)C(=O)OCC(C)(COC(C)C)C(=O)OCCN=C(N)N
InChIInChI=1S/C20H39N3O6/c1-7-8-9-11-29-19(4,5)16(24)28-14-20(6,13-27-15(2)3)17(25)26-12-10-23-18(21)22/h15H,7-14H2,1-6H3,(H4,21,22,23)
InChIKeyJCQKRQMIWPIWNG-UHFFFAOYSA-N
XLogP1.76
TPSA135.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-propan-2-yloxyethyl 2-[4-[1-(2-butan-2-yloxyethoxy)-2-methyl-1-oxopropan-2-yl]oxybutoxy]-2-methylpropanoate
CID 123975433
heptadecan-9-yl 6-[2-methyl-2-(2-methylpropanoyloxymethyl)-3-propan-2-yloxypropanoyl]oxyhexanoate
CID 176774614
2-propan-2-yloxyethyl 2-methyl-2-(2,2,4,4-tetramethylheptoxy)propanoate
CID 135188610
undecyl 2-methyl-2-nonyltridecanoate
CID 175595362
decyl 2-methyl-2-pentyltetradecanoate
CID 175595411
tridecyl 2-butyl-2-methyldecanoate
CID 175549124
heptyl 2-butyl-2-methyloctanoate
CID 138503683
tetradecyl 2-butyl-2-methyldecanoate
CID 175595396
4-(diaminomethylideneamino)butyl 2-[[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxymethyl]-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate
CID 162269969
tetradecyl 2-methyl-2-propyldecanoate
CID 175595393
heptadecyl 2-ethyl-2-methyldodecanoate
CID 175595439
tetradecyl 2-methyl-2-propylundecanoate
CID 175595471

Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethylideneamino)ethyl 2-methyl-2-[(2-methyl-2-pentoxypropanoyl)oxymethyl]-3-propan-2-yloxypropanoate?
The IUPAC name of 2-(diaminomethylideneamino)ethyl 2-methyl-2-[(2-methyl-2-pentoxypropanoyl)oxymethyl]-3-propan-2-yloxypropanoate (CID 166909839) is 2-(diaminomethylideneamino)ethyl 2-methyl-2-[(2-methyl-2-pentoxypropanoyl)oxymethyl]-3-propan-2-yloxypropanoate.
What is the SMILES notation for 2-(diaminomethylideneamino)ethyl 2-methyl-2-[(2-methyl-2-pentoxypropanoyl)oxymethyl]-3-propan-2-yloxypropanoate?
The canonical SMILES for 2-(diaminomethylideneamino)ethyl 2-methyl-2-[(2-methyl-2-pentoxypropanoyl)oxymethyl]-3-propan-2-yloxypropanoate is CCCCCOC(C)(C)C(=O)OCC(C)(COC(C)C)C(=O)OCCN=C(N)N.
What is the InChIKey of 2-(diaminomethylideneamino)ethyl 2-methyl-2-[(2-methyl-2-pentoxypropanoyl)oxymethyl]-3-propan-2-yloxypropanoate?
The InChIKey is JCQKRQMIWPIWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3O6/c1-7-8-9-11-29-19(4,5)16(24)28-14-20(6,13-27-15(2)3)17(25)26-12-10-23-18(21)22/h15H,7-14H2,1-6H3,(H4,21,22,23).
What are the key properties of 2-(diaminomethylideneamino)ethyl 2-methyl-2-[(2-methyl-2-pentoxypropanoyl)oxymethyl]-3-propan-2-yloxypropanoate?
2-(diaminomethylideneamino)ethyl 2-methyl-2-[(2-methyl-2-pentoxypropanoyl)oxymethyl]-3-propan-2-yloxypropanoate has a molecular weight of 417.55 g/mol, XLogP of 1.76, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylideneamino)ethyl 2-methyl-2-[(2-methyl-2-pentoxypropanoyl)oxymethyl]-3-propan-2-yloxypropanoate is sourced from PubChem (CID 166909839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).