1-[ethoxycarbonyl(hexyl)amino]ethyl 2-methylprop-2-enoate

C15H27NO4 — CID 174505052

IUPAC1-[ethoxycarbonyl(hexyl)amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)N(CCCCCC)C(=O)OCC
InChIInChI=1S/C15H27NO4/c1-6-8-9-10-11-16(15(18)19-7-2)13(5)20-14(17)12(3)4/h13H,3,6-11H2,1-2,4-5H3
InChIKeyHJRFXYXLSIRLGW-UHFFFAOYSA-N
MW285.38 g/mol
LogP3.49
Rot. Bonds9

About 1-[ethoxycarbonyl(hexyl)amino]ethyl 2-methylprop-2-enoate

1-[ethoxycarbonyl(hexyl)amino]ethyl 2-methylprop-2-enoate (PubChem CID 174505052) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is 1-[ethoxycarbonyl(hexyl)amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[ethoxycarbonyl(hexyl)amino]ethyl 2-methylprop-2-enoate
PubChem CID174505052
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name1-[ethoxycarbonyl(hexyl)amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)N(CCCCCC)C(=O)OCC
InChIInChI=1S/C15H27NO4/c1-6-8-9-10-11-16(15(18)19-7-2)13(5)20-14(17)12(3)4/h13H,3,6-11H2,1-2,4-5H3
InChIKeyHJRFXYXLSIRLGW-UHFFFAOYSA-N
XLogP3.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(dihexylamino)propyl 2-methylprop-2-enoate
CID 140511687
1-(dioctylamino)hexyl 2-methylprop-2-enoate
CID 88745417
ethyl N,N-didodecylcarbamate
CID 70629624
ethyl N-[6-[ethoxycarbonyl(octyl)amino]hexyl]-N-octylcarbamate
CID 23053337
ethyl N,N-di(heptadecyl)carbamate
CID 70629745
2-[ethoxycarbonyl-[6-[ethoxycarbonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]hexyl]amino]ethyl 2-methylprop-2-enoate
CID 139632024
butyl 2-[ethoxycarbonyl(hexyl)amino]hexanoate
CID 155570496
2-(2-methylprop-2-enoyloxy)octan-3-ylcarbamic acid
CID 87228615
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
3-oxo-N-pentyl-N-propan-2-ylbutanamide
CID 60952085
1-(2-methylprop-2-enoyloxy)decyl 2-methylpropanoate
CID 164750020
1-[2,3-dihydroxypropoxy(ethoxycarbonyl)amino]ethyl 2-methylprop-2-enoate
CID 174505022

Frequently Asked Questions

What is the IUPAC name of 1-[ethoxycarbonyl(hexyl)amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 1-[ethoxycarbonyl(hexyl)amino]ethyl 2-methylprop-2-enoate (CID 174505052) is 1-[ethoxycarbonyl(hexyl)amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[ethoxycarbonyl(hexyl)amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-[ethoxycarbonyl(hexyl)amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)N(CCCCCC)C(=O)OCC.
What is the InChIKey of 1-[ethoxycarbonyl(hexyl)amino]ethyl 2-methylprop-2-enoate?
The InChIKey is HJRFXYXLSIRLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4/c1-6-8-9-10-11-16(15(18)19-7-2)13(5)20-14(17)12(3)4/h13H,3,6-11H2,1-2,4-5H3.
What are the key properties of 1-[ethoxycarbonyl(hexyl)amino]ethyl 2-methylprop-2-enoate?
1-[ethoxycarbonyl(hexyl)amino]ethyl 2-methylprop-2-enoate has a molecular weight of 285.38 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethoxycarbonyl(hexyl)amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 174505052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).