tert-butyl N-[3-[bis[2-(butylcarbamoyloxy)ethyl]amino]propyl]carbamate

C22H44N4O6 — CID 15734684

IUPACtert-butyl N-[3-[bis[2-(butylcarbamoyloxy)ethyl]amino]propyl]carbamate
SMILESCCCCNC(=O)OCCN(CCCNC(=O)OC(C)(C)C)CCOC(=O)NCCCC
InChIInChI=1S/C22H44N4O6/c1-6-8-11-23-19(27)30-17-15-26(16-18-31-20(28)24-12-9-7-2)14-10-13-25-21(29)32-22(3,4)5/h6-18H2,1-5H3,(H,23,27)(H,24,28)(H,25,29)
InChIKeyPERWGDPTJFJMRA-UHFFFAOYSA-N
MW460.62 g/mol
LogP3.26
Rot. Bonds16

About tert-butyl N-[3-[bis[2-(butylcarbamoyloxy)ethyl]amino]propyl]carbamate

tert-butyl N-[3-[bis[2-(butylcarbamoyloxy)ethyl]amino]propyl]carbamate (PubChem CID 15734684) has the molecular formula C22H44N4O6 and a molecular weight of 460.62 g/mol. Its IUPAC name is tert-butyl N-[3-[bis[2-(butylcarbamoyloxy)ethyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[bis[2-(butylcarbamoyloxy)ethyl]amino]propyl]carbamate
PubChem CID15734684
Molecular FormulaC22H44N4O6
Molecular Weight460.62 g/mol
Exact Mass460.33
IUPAC Nametert-butyl N-[3-[bis[2-(butylcarbamoyloxy)ethyl]amino]propyl]carbamate
SMILESCCCCNC(=O)OCCN(CCCNC(=O)OC(C)(C)C)CCOC(=O)NCCCC
InChIInChI=1S/C22H44N4O6/c1-6-8-11-23-19(27)30-17-15-26(16-18-31-20(28)24-12-9-7-2)14-10-13-25-21(29)32-22(3,4)5/h6-18H2,1-5H3,(H,23,27)(H,24,28)(H,25,29)
InChIKeyPERWGDPTJFJMRA-UHFFFAOYSA-N
XLogP3.26
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[bis[2-(butylcarbamoyloxy)ethyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[bis[2-(butylcarbamoyloxy)ethyl]amino]propyl]carbamate (CID 15734684) is tert-butyl N-[3-[bis[2-(butylcarbamoyloxy)ethyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[bis[2-(butylcarbamoyloxy)ethyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[bis[2-(butylcarbamoyloxy)ethyl]amino]propyl]carbamate is CCCCNC(=O)OCCN(CCCNC(=O)OC(C)(C)C)CCOC(=O)NCCCC.
What is the InChIKey of tert-butyl N-[3-[bis[2-(butylcarbamoyloxy)ethyl]amino]propyl]carbamate?
The InChIKey is PERWGDPTJFJMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N4O6/c1-6-8-11-23-19(27)30-17-15-26(16-18-31-20(28)24-12-9-7-2)14-10-13-25-21(29)32-22(3,4)5/h6-18H2,1-5H3,(H,23,27)(H,24,28)(H,25,29).
What are the key properties of tert-butyl N-[3-[bis[2-(butylcarbamoyloxy)ethyl]amino]propyl]carbamate?
tert-butyl N-[3-[bis[2-(butylcarbamoyloxy)ethyl]amino]propyl]carbamate has a molecular weight of 460.62 g/mol, XLogP of 3.26, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[bis[2-(butylcarbamoyloxy)ethyl]amino]propyl]carbamate is sourced from PubChem (CID 15734684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).