butyl 2-amino-2-[5-[butyl(ethoxycarbonyl)amino]-1,3,3-trimethylcyclohexyl]acetate

C22H42N2O4 — CID 70500421

IUPACbutyl 2-amino-2-[5-[butyl(ethoxycarbonyl)amino]-1,3,3-trimethylcyclohexyl]acetate
SMILESCCCCOC(=O)C(N)C1(C)CC(N(CCCC)C(=O)OCC)CC(C)(C)C1
InChIInChI=1S/C22H42N2O4/c1-7-10-12-24(20(26)27-9-3)17-14-21(4,5)16-22(6,15-17)18(23)19(25)28-13-11-8-2/h17-18H,7-16,23H2,1-6H3
InChIKeySDSLHBQHTIZYTI-UHFFFAOYSA-N
MW398.59 g/mol
LogP4.50
Rot. Bonds10

About butyl 2-amino-2-[5-[butyl(ethoxycarbonyl)amino]-1,3,3-trimethylcyclohexyl]acetate

butyl 2-amino-2-[5-[butyl(ethoxycarbonyl)amino]-1,3,3-trimethylcyclohexyl]acetate (PubChem CID 70500421) has the molecular formula C22H42N2O4 and a molecular weight of 398.59 g/mol. Its IUPAC name is butyl 2-amino-2-[5-[butyl(ethoxycarbonyl)amino]-1,3,3-trimethylcyclohexyl]acetate.

Molecular Properties

Compound Namebutyl 2-amino-2-[5-[butyl(ethoxycarbonyl)amino]-1,3,3-trimethylcyclohexyl]acetate
PubChem CID70500421
Molecular FormulaC22H42N2O4
Molecular Weight398.59 g/mol
Exact Mass398.31
IUPAC Namebutyl 2-amino-2-[5-[butyl(ethoxycarbonyl)amino]-1,3,3-trimethylcyclohexyl]acetate
SMILESCCCCOC(=O)C(N)C1(C)CC(N(CCCC)C(=O)OCC)CC(C)(C)C1
InChIInChI=1S/C22H42N2O4/c1-7-10-12-24(20(26)27-9-3)17-14-21(4,5)16-22(6,15-17)18(23)19(25)28-13-11-8-2/h17-18H,7-16,23H2,1-6H3
InChIKeySDSLHBQHTIZYTI-UHFFFAOYSA-N
XLogP4.50
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-amino-2-[5-[butyl(ethoxycarbonyl)amino]-1,3,3-trimethylcyclohexyl]acetate?
The IUPAC name of butyl 2-amino-2-[5-[butyl(ethoxycarbonyl)amino]-1,3,3-trimethylcyclohexyl]acetate (CID 70500421) is butyl 2-amino-2-[5-[butyl(ethoxycarbonyl)amino]-1,3,3-trimethylcyclohexyl]acetate.
What is the SMILES notation for butyl 2-amino-2-[5-[butyl(ethoxycarbonyl)amino]-1,3,3-trimethylcyclohexyl]acetate?
The canonical SMILES for butyl 2-amino-2-[5-[butyl(ethoxycarbonyl)amino]-1,3,3-trimethylcyclohexyl]acetate is CCCCOC(=O)C(N)C1(C)CC(N(CCCC)C(=O)OCC)CC(C)(C)C1.
What is the InChIKey of butyl 2-amino-2-[5-[butyl(ethoxycarbonyl)amino]-1,3,3-trimethylcyclohexyl]acetate?
The InChIKey is SDSLHBQHTIZYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2O4/c1-7-10-12-24(20(26)27-9-3)17-14-21(4,5)16-22(6,15-17)18(23)19(25)28-13-11-8-2/h17-18H,7-16,23H2,1-6H3.
What are the key properties of butyl 2-amino-2-[5-[butyl(ethoxycarbonyl)amino]-1,3,3-trimethylcyclohexyl]acetate?
butyl 2-amino-2-[5-[butyl(ethoxycarbonyl)amino]-1,3,3-trimethylcyclohexyl]acetate has a molecular weight of 398.59 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-amino-2-[5-[butyl(ethoxycarbonyl)amino]-1,3,3-trimethylcyclohexyl]acetate is sourced from PubChem (CID 70500421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).