2-[(2-amino-2-cyclohexylethyl)-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate

C22H44N4O4 — CID 15734770

IUPAC2-[(2-amino-2-cyclohexylethyl)-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate
SMILESCCCCNC(=O)OCCN(CCOC(=O)NCCCC)CC(N)C1CCCCC1
InChIInChI=1S/C22H44N4O4/c1-3-5-12-24-21(27)29-16-14-26(15-17-30-22(28)25-13-6-4-2)18-20(23)19-10-8-7-9-11-19/h19-20H,3-18,23H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyLZUQVDSONOULNG-UHFFFAOYSA-N
MW428.62 g/mol
LogP3.25
Rot. Bonds15

About 2-[(2-amino-2-cyclohexylethyl)-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate

2-[(2-amino-2-cyclohexylethyl)-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate (PubChem CID 15734770) has the molecular formula C22H44N4O4 and a molecular weight of 428.62 g/mol. Its IUPAC name is 2-[(2-amino-2-cyclohexylethyl)-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate.

Molecular Properties

Compound Name2-[(2-amino-2-cyclohexylethyl)-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate
PubChem CID15734770
Molecular FormulaC22H44N4O4
Molecular Weight428.62 g/mol
Exact Mass428.34
IUPAC Name2-[(2-amino-2-cyclohexylethyl)-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate
SMILESCCCCNC(=O)OCCN(CCOC(=O)NCCCC)CC(N)C1CCCCC1
InChIInChI=1S/C22H44N4O4/c1-3-5-12-24-21(27)29-16-14-26(15-17-30-22(28)25-13-6-4-2)18-20(23)19-10-8-7-9-11-19/h19-20H,3-18,23H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyLZUQVDSONOULNG-UHFFFAOYSA-N
XLogP3.25
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-[(2-amino-2-cyclohexylethyl)-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate?
The IUPAC name of 2-[(2-amino-2-cyclohexylethyl)-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate (CID 15734770) is 2-[(2-amino-2-cyclohexylethyl)-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate.
What is the SMILES notation for 2-[(2-amino-2-cyclohexylethyl)-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate?
The canonical SMILES for 2-[(2-amino-2-cyclohexylethyl)-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate is CCCCNC(=O)OCCN(CCOC(=O)NCCCC)CC(N)C1CCCCC1.
What is the InChIKey of 2-[(2-amino-2-cyclohexylethyl)-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate?
The InChIKey is LZUQVDSONOULNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N4O4/c1-3-5-12-24-21(27)29-16-14-26(15-17-30-22(28)25-13-6-4-2)18-20(23)19-10-8-7-9-11-19/h19-20H,3-18,23H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 2-[(2-amino-2-cyclohexylethyl)-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate?
2-[(2-amino-2-cyclohexylethyl)-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate has a molecular weight of 428.62 g/mol, XLogP of 3.25, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-cyclohexylethyl)-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate is sourced from PubChem (CID 15734770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).