butyl 2-[ethoxycarbonyl(hexyl)amino]hexanoate

C19H37NO4 — CID 155570496

IUPACbutyl 2-[ethoxycarbonyl(hexyl)amino]hexanoate
SMILESCCCCCCN(C(=O)OCC)C(CCCC)C(=O)OCCCC
InChIInChI=1S/C19H37NO4/c1-5-9-12-13-15-20(19(22)23-8-4)17(14-10-6-2)18(21)24-16-11-7-3/h17H,5-16H2,1-4H3
InChIKeyTZAUKAGTHCKBTM-UHFFFAOYSA-N
MW343.51 g/mol
LogP4.93
Rot. Bonds14

About butyl 2-[ethoxycarbonyl(hexyl)amino]hexanoate

butyl 2-[ethoxycarbonyl(hexyl)amino]hexanoate (PubChem CID 155570496) has the molecular formula C19H37NO4 and a molecular weight of 343.51 g/mol. Its IUPAC name is butyl 2-[ethoxycarbonyl(hexyl)amino]hexanoate.

Molecular Properties

Compound Namebutyl 2-[ethoxycarbonyl(hexyl)amino]hexanoate
PubChem CID155570496
Molecular FormulaC19H37NO4
Molecular Weight343.51 g/mol
Exact Mass343.27
IUPAC Namebutyl 2-[ethoxycarbonyl(hexyl)amino]hexanoate
SMILESCCCCCCN(C(=O)OCC)C(CCCC)C(=O)OCCCC
InChIInChI=1S/C19H37NO4/c1-5-9-12-13-15-20(19(22)23-8-4)17(14-10-6-2)18(21)24-16-11-7-3/h17H,5-16H2,1-4H3
InChIKeyTZAUKAGTHCKBTM-UHFFFAOYSA-N
XLogP4.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 2-(didodecylamino)dodecanoate
CID 171780417
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
ethyl N-methyl-N-octylcarbamate
CID 15790108
butyl 2-butyldocosanoate
CID 175080024
1-[ethoxycarbonyl(hexyl)amino]ethyl 2-methylprop-2-enoate
CID 174505052
butyl (2S)-2-[butoxycarbamoyl(ethyl)amino]pentanoate
CID 89296311
octadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723081
hexadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723079
pentadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723089
tetradecyl 2-butylhexanoate
CID 91318887

Frequently Asked Questions

What is the IUPAC name of butyl 2-[ethoxycarbonyl(hexyl)amino]hexanoate?
The IUPAC name of butyl 2-[ethoxycarbonyl(hexyl)amino]hexanoate (CID 155570496) is butyl 2-[ethoxycarbonyl(hexyl)amino]hexanoate.
What is the SMILES notation for butyl 2-[ethoxycarbonyl(hexyl)amino]hexanoate?
The canonical SMILES for butyl 2-[ethoxycarbonyl(hexyl)amino]hexanoate is CCCCCCN(C(=O)OCC)C(CCCC)C(=O)OCCCC.
What is the InChIKey of butyl 2-[ethoxycarbonyl(hexyl)amino]hexanoate?
The InChIKey is TZAUKAGTHCKBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO4/c1-5-9-12-13-15-20(19(22)23-8-4)17(14-10-6-2)18(21)24-16-11-7-3/h17H,5-16H2,1-4H3.
What are the key properties of butyl 2-[ethoxycarbonyl(hexyl)amino]hexanoate?
butyl 2-[ethoxycarbonyl(hexyl)amino]hexanoate has a molecular weight of 343.51 g/mol, XLogP of 4.93, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[ethoxycarbonyl(hexyl)amino]hexanoate is sourced from PubChem (CID 155570496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).