butyl 12-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]dodecanoate

C28H52N2O3 — CID 130219449

IUPACbutyl 12-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]dodecanoate
SMILESCCCCOC(=O)CCCCCCCCCCCNC(=O)NC12CC(C)CC(CC(C)C1)C2
InChIInChI=1S/C28H52N2O3/c1-4-5-17-33-26(31)15-13-11-9-7-6-8-10-12-14-16-29-27(32)30-28-20-23(2)18-25(22-28)19-24(3)21-28/h23-25H,4-22H2,1-3H3,(H2,29,30,32)
InChIKeyCGTZUZDJPITHOI-UHFFFAOYSA-N
MW464.74 g/mol
LogP7.13
Rot. Bonds16

About butyl 12-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]dodecanoate

butyl 12-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]dodecanoate (PubChem CID 130219449) has the molecular formula C28H52N2O3 and a molecular weight of 464.74 g/mol. Its IUPAC name is butyl 12-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]dodecanoate.

Molecular Properties

Compound Namebutyl 12-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]dodecanoate
PubChem CID130219449
Molecular FormulaC28H52N2O3
Molecular Weight464.74 g/mol
Exact Mass464.40
IUPAC Namebutyl 12-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]dodecanoate
SMILESCCCCOC(=O)CCCCCCCCCCCNC(=O)NC12CC(C)CC(CC(C)C1)C2
InChIInChI=1S/C28H52N2O3/c1-4-5-17-33-26(31)15-13-11-9-7-6-8-10-12-14-16-29-27(32)30-28-20-23(2)18-25(22-28)19-24(3)21-28/h23-25H,4-22H2,1-3H3,(H2,29,30,32)
InChIKeyCGTZUZDJPITHOI-UHFFFAOYSA-N
XLogP7.13
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.74
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl 12-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]dodecanoate 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

1-(1-adamantyl)-3-hexylurea
CID 102308549
propan-2-yl 12-(1-adamantylcarbamoylamino)dodecanoate
CID 11362548
1-(1-adamantyl)-3-(6-oxooctyl)urea
CID 58239524
1-(1-adamantyl)-3-[6-[2-(2-ethoxyethoxy)ethoxy]hexyl]urea
CID 59168740
octadecyl 12-[(12-octadecoxy-12-oxododecyl)carbamoylcarbamoylamino]dodecanoate
CID 173404500
1-(1-adamantyl)-3-(4-hydroxydecyl)urea
CID 11772500
butyl 6-(methylamino)hexanoate
CID 14437323
butyl 6-(propoxycarbonylamino)hexanoate
CID 91709696
dibutyl heptadecanedioate
CID 87117348
[4-(octylamino)-4-oxobutyl] octadecanoate
CID 153438746
4-nonanoyloxybutylcarbamic acid
CID 57088848
dodecyl 6-acetamidohexanoate
CID 21259378

Frequently Asked Questions

What is the IUPAC name of butyl 12-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]dodecanoate?
The IUPAC name of butyl 12-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]dodecanoate (CID 130219449) is butyl 12-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]dodecanoate.
What is the SMILES notation for butyl 12-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]dodecanoate?
The canonical SMILES for butyl 12-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]dodecanoate is CCCCOC(=O)CCCCCCCCCCCNC(=O)NC12CC(C)CC(CC(C)C1)C2.
What is the InChIKey of butyl 12-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]dodecanoate?
The InChIKey is CGTZUZDJPITHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N2O3/c1-4-5-17-33-26(31)15-13-11-9-7-6-8-10-12-14-16-29-27(32)30-28-20-23(2)18-25(22-28)19-24(3)21-28/h23-25H,4-22H2,1-3H3,(H2,29,30,32).
What are the key properties of butyl 12-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]dodecanoate?
butyl 12-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]dodecanoate has a molecular weight of 464.74 g/mol, XLogP of 7.13, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 12-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]dodecanoate is sourced from PubChem (CID 130219449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).