2-[2-(butylcarbamoyloxy)ethyl-(pyridin-3-ylmethyl)amino]ethyl N-butylcarbamate

C20H34N4O4 — CID 15734717

IUPAC2-[2-(butylcarbamoyloxy)ethyl-(pyridin-3-ylmethyl)amino]ethyl N-butylcarbamate
SMILESCCCCNC(=O)OCCN(CCOC(=O)NCCCC)Cc1cccnc1
InChIInChI=1S/C20H34N4O4/c1-3-5-10-22-19(25)27-14-12-24(17-18-8-7-9-21-16-18)13-15-28-20(26)23-11-6-4-2/h7-9,16H,3-6,10-15,17H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyIDAONKKOIKEYLK-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.94
Rot. Bonds14

About 2-[2-(butylcarbamoyloxy)ethyl-(pyridin-3-ylmethyl)amino]ethyl N-butylcarbamate

2-[2-(butylcarbamoyloxy)ethyl-(pyridin-3-ylmethyl)amino]ethyl N-butylcarbamate (PubChem CID 15734717) has the molecular formula C20H34N4O4 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-[2-(butylcarbamoyloxy)ethyl-(pyridin-3-ylmethyl)amino]ethyl N-butylcarbamate.

Molecular Properties

Compound Name2-[2-(butylcarbamoyloxy)ethyl-(pyridin-3-ylmethyl)amino]ethyl N-butylcarbamate
PubChem CID15734717
Molecular FormulaC20H34N4O4
Molecular Weight394.52 g/mol
Exact Mass394.26
IUPAC Name2-[2-(butylcarbamoyloxy)ethyl-(pyridin-3-ylmethyl)amino]ethyl N-butylcarbamate
SMILESCCCCNC(=O)OCCN(CCOC(=O)NCCCC)Cc1cccnc1
InChIInChI=1S/C20H34N4O4/c1-3-5-10-22-19(25)27-14-12-24(17-18-8-7-9-21-16-18)13-15-28-20(26)23-11-6-4-2/h7-9,16H,3-6,10-15,17H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyIDAONKKOIKEYLK-UHFFFAOYSA-N
XLogP2.94
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.94
H-Bond Donors ≤ 52
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-(butylcarbamoyloxy)ethyl-(pyridin-3-ylmethyl)amino]ethyl N-butylcarbamate?
The IUPAC name of 2-[2-(butylcarbamoyloxy)ethyl-(pyridin-3-ylmethyl)amino]ethyl N-butylcarbamate (CID 15734717) is 2-[2-(butylcarbamoyloxy)ethyl-(pyridin-3-ylmethyl)amino]ethyl N-butylcarbamate.
What is the SMILES notation for 2-[2-(butylcarbamoyloxy)ethyl-(pyridin-3-ylmethyl)amino]ethyl N-butylcarbamate?
The canonical SMILES for 2-[2-(butylcarbamoyloxy)ethyl-(pyridin-3-ylmethyl)amino]ethyl N-butylcarbamate is CCCCNC(=O)OCCN(CCOC(=O)NCCCC)Cc1cccnc1.
What is the InChIKey of 2-[2-(butylcarbamoyloxy)ethyl-(pyridin-3-ylmethyl)amino]ethyl N-butylcarbamate?
The InChIKey is IDAONKKOIKEYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O4/c1-3-5-10-22-19(25)27-14-12-24(17-18-8-7-9-21-16-18)13-15-28-20(26)23-11-6-4-2/h7-9,16H,3-6,10-15,17H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of 2-[2-(butylcarbamoyloxy)ethyl-(pyridin-3-ylmethyl)amino]ethyl N-butylcarbamate?
2-[2-(butylcarbamoyloxy)ethyl-(pyridin-3-ylmethyl)amino]ethyl N-butylcarbamate has a molecular weight of 394.52 g/mol, XLogP of 2.94, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(butylcarbamoyloxy)ethyl-(pyridin-3-ylmethyl)amino]ethyl N-butylcarbamate is sourced from PubChem (CID 15734717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).