[ethyl(pentan-3-yl)amino] 2-methylprop-2-enoate;[ethyl(pentan-3-yl)amino] prop-2-enoate;dihydrochloride

C21H42Cl2N2O4 — CID 173494569

IUPAC[ethyl(pentan-3-yl)amino] 2-methylprop-2-enoate;[ethyl(pentan-3-yl)amino] prop-2-enoate;dihydrochloride
SMILESC=C(C)C(=O)ON(CC)C(CC)CC.C=CC(=O)ON(CC)C(CC)CC.Cl.Cl
InChIInChI=1S/C11H21NO2.C10H19NO2.2ClH/c1-6-10(7-2)12(8-3)14-11(13)9(4)5;1-5-9(6-2)11(8-4)13-10(12)7-3;;/h10H,4,6-8H2,1-3,5H3;7,9H,3,5-6,8H2,1-2,4H3;2*1H
InChIKeyGRTQCCVWWZTJFD-UHFFFAOYSA-N
MW457.48 g/mol
LogP5.52
Rot. Bonds12

About [ethyl(pentan-3-yl)amino] 2-methylprop-2-enoate;[ethyl(pentan-3-yl)amino] prop-2-enoate;dihydrochloride

[ethyl(pentan-3-yl)amino] 2-methylprop-2-enoate;[ethyl(pentan-3-yl)amino] prop-2-enoate;dihydrochloride (PubChem CID 173494569) has the molecular formula C21H42Cl2N2O4 and a molecular weight of 457.48 g/mol. Its IUPAC name is [ethyl(pentan-3-yl)amino] 2-methylprop-2-enoate;[ethyl(pentan-3-yl)amino] prop-2-enoate;dihydrochloride.

Molecular Properties

Compound Name[ethyl(pentan-3-yl)amino] 2-methylprop-2-enoate;[ethyl(pentan-3-yl)amino] prop-2-enoate;dihydrochloride
PubChem CID173494569
Molecular FormulaC21H42Cl2N2O4
Molecular Weight457.48 g/mol
Exact Mass456.25
IUPAC Name[ethyl(pentan-3-yl)amino] 2-methylprop-2-enoate;[ethyl(pentan-3-yl)amino] prop-2-enoate;dihydrochloride
SMILESC=C(C)C(=O)ON(CC)C(CC)CC.C=CC(=O)ON(CC)C(CC)CC.Cl.Cl
InChIInChI=1S/C11H21NO2.C10H19NO2.2ClH/c1-6-10(7-2)12(8-3)14-11(13)9(4)5;1-5-9(6-2)11(8-4)13-10(12)7-3;;/h10H,4,6-8H2,1-3,5H3;7,9H,3,5-6,8H2,1-2,4H3;2*1H
InChIKeyGRTQCCVWWZTJFD-UHFFFAOYSA-N
XLogP5.52
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[ethyl(pentan-3-yl)amino] prop-2-enoate
CID 87581943
[butyl(pentan-3-yl)amino] prop-2-enoate
CID 21315273
[2-(diethylamino)-1-prop-2-enoyloxyethyl] 2-methylprop-2-enoate
CID 140993462
butane;prop-2-enoyl 2-methylprop-2-enoate
CID 174895083
[ethyl(methyl)amino] prop-2-enoate
CID 154170734
methyl prop-2-enoate;propan-2-yl 2-methylprop-2-enoate
CID 174883570
prop-2-enoyl 2-methylprop-2-enoate;zinc
CID 146295420
methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octan-3-yl prop-2-enoate
CID 88744319
pentakis(ethyl prop-2-enoate);heptakis(methyl 2-methylprop-2-enoate);heptakis(2-methylprop-2-enoic acid)
CID 173459467
2-hydroxypropyl 2-methylprop-2-enoate;methyl prop-2-enoate
CID 174853602
1-prop-2-enoyloxyhexan-3-yl 2-methylprop-2-enoate
CID 57217151
4-prop-2-enoyloxyoctan-4-yl 2-methylprop-2-enoate
CID 141057446

Frequently Asked Questions

What is the IUPAC name of [ethyl(pentan-3-yl)amino] 2-methylprop-2-enoate;[ethyl(pentan-3-yl)amino] prop-2-enoate;dihydrochloride?
The IUPAC name of [ethyl(pentan-3-yl)amino] 2-methylprop-2-enoate;[ethyl(pentan-3-yl)amino] prop-2-enoate;dihydrochloride (CID 173494569) is [ethyl(pentan-3-yl)amino] 2-methylprop-2-enoate;[ethyl(pentan-3-yl)amino] prop-2-enoate;dihydrochloride.
What is the SMILES notation for [ethyl(pentan-3-yl)amino] 2-methylprop-2-enoate;[ethyl(pentan-3-yl)amino] prop-2-enoate;dihydrochloride?
The canonical SMILES for [ethyl(pentan-3-yl)amino] 2-methylprop-2-enoate;[ethyl(pentan-3-yl)amino] prop-2-enoate;dihydrochloride is C=C(C)C(=O)ON(CC)C(CC)CC.C=CC(=O)ON(CC)C(CC)CC.Cl.Cl.
What is the InChIKey of [ethyl(pentan-3-yl)amino] 2-methylprop-2-enoate;[ethyl(pentan-3-yl)amino] prop-2-enoate;dihydrochloride?
The InChIKey is GRTQCCVWWZTJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2.C10H19NO2.2ClH/c1-6-10(7-2)12(8-3)14-11(13)9(4)5;1-5-9(6-2)11(8-4)13-10(12)7-3;;/h10H,4,6-8H2,1-3,5H3;7,9H,3,5-6,8H2,1-2,4H3;2*1H.
What are the key properties of [ethyl(pentan-3-yl)amino] 2-methylprop-2-enoate;[ethyl(pentan-3-yl)amino] prop-2-enoate;dihydrochloride?
[ethyl(pentan-3-yl)amino] 2-methylprop-2-enoate;[ethyl(pentan-3-yl)amino] prop-2-enoate;dihydrochloride has a molecular weight of 457.48 g/mol, XLogP of 5.52, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl(pentan-3-yl)amino] 2-methylprop-2-enoate;[ethyl(pentan-3-yl)amino] prop-2-enoate;dihydrochloride is sourced from PubChem (CID 173494569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).