tert-butyl 16-[2-(dodecylamino)-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate

C31H61N3O7 — CID 164524196

IUPACtert-butyl 16-[2-(dodecylamino)-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate
SMILESCCCCCCCCCCCCNC(=O)CN1CCOCCOCCN(C(=O)OC(C)(C)C)CCOCCOCC1
InChIInChI=1S/C31H61N3O7/c1-5-6-7-8-9-10-11-12-13-14-15-32-29(35)28-33-16-20-37-24-26-39-22-18-34(30(36)41-31(2,3)4)19-23-40-27-25-38-21-17-33/h5-28H2,1-4H3,(H,32,35)
InChIKeyXYQSKOVUAZYVBL-UHFFFAOYSA-N
MW587.84 g/mol
LogP4.64
Rot. Bonds13

About tert-butyl 16-[2-(dodecylamino)-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate

tert-butyl 16-[2-(dodecylamino)-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate (PubChem CID 164524196) has the molecular formula C31H61N3O7 and a molecular weight of 587.84 g/mol. Its IUPAC name is tert-butyl 16-[2-(dodecylamino)-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 16-[2-(dodecylamino)-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate
PubChem CID164524196
Molecular FormulaC31H61N3O7
Molecular Weight587.84 g/mol
Exact Mass587.45
IUPAC Nametert-butyl 16-[2-(dodecylamino)-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate
SMILESCCCCCCCCCCCCNC(=O)CN1CCOCCOCCN(C(=O)OC(C)(C)C)CCOCCOCC1
InChIInChI=1S/C31H61N3O7/c1-5-6-7-8-9-10-11-12-13-14-15-32-29(35)28-33-16-20-37-24-26-39-22-18-34(30(36)41-31(2,3)4)19-23-40-27-25-38-21-17-33/h5-28H2,1-4H3,(H,32,35)
InChIKeyXYQSKOVUAZYVBL-UHFFFAOYSA-N
XLogP4.64
TPSA98.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.84
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 16-[2-(dodecylamino)-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(hexylcarbamoyl)piperazine-1-carboxylate
CID 46743121
7-methyltetradecan-7-yl morpholine-4-carboxylate
CID 139318939
tert-butyl morpholine-4-carboxylate;propan-1-ol
CID 145379856
tert-butyl 4-(heptylcarbamoyl)piperidine-1-carboxylate
CID 4268905
N-dodecyl-2-pyrrolidin-1-ylacetamide
CID 11971610
N-dodecyl-2-piperidin-1-ylacetamide
CID 3064220
3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]amino]propanoic acid
CID 166607119
N-(2-methyloctan-2-yl)-2-morpholin-4-ylacetamide
CID 3066158
2-(azepan-1-yl)-N-pentylacetamide
CID 109006030
2-(4-ethylpiperazin-1-yl)-N-pentylacetamide
CID 108995511
tert-butyl 4-[2-(pentylamino)ethyl]piperazine-1-carboxylate
CID 103916751
tert-butyl 4-(heptylamino)-4-methylpiperidine-1-carboxylate
CID 107254416

Frequently Asked Questions

What is the IUPAC name of tert-butyl 16-[2-(dodecylamino)-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate?
The IUPAC name of tert-butyl 16-[2-(dodecylamino)-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate (CID 164524196) is tert-butyl 16-[2-(dodecylamino)-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate.
What is the SMILES notation for tert-butyl 16-[2-(dodecylamino)-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate?
The canonical SMILES for tert-butyl 16-[2-(dodecylamino)-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate is CCCCCCCCCCCCNC(=O)CN1CCOCCOCCN(C(=O)OC(C)(C)C)CCOCCOCC1.
What is the InChIKey of tert-butyl 16-[2-(dodecylamino)-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate?
The InChIKey is XYQSKOVUAZYVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61N3O7/c1-5-6-7-8-9-10-11-12-13-14-15-32-29(35)28-33-16-20-37-24-26-39-22-18-34(30(36)41-31(2,3)4)19-23-40-27-25-38-21-17-33/h5-28H2,1-4H3,(H,32,35).
What are the key properties of tert-butyl 16-[2-(dodecylamino)-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate?
tert-butyl 16-[2-(dodecylamino)-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate has a molecular weight of 587.84 g/mol, XLogP of 4.64, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 16-[2-(dodecylamino)-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate is sourced from PubChem (CID 164524196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).