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

C21H37N5O4 — CID 15734755

IUPAC2-[(2-amino-2-pyridin-3-ylethyl)-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate
SMILESCCCCNC(=O)OCCN(CCOC(=O)NCCCC)CC(N)c1cccnc1
InChIInChI=1S/C21H37N5O4/c1-3-5-10-24-20(27)29-14-12-26(13-15-30-21(28)25-11-6-4-2)17-19(22)18-8-7-9-23-16-18/h7-9,16,19H,3-6,10-15,17,22H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyIRGGOAYDQRNPBJ-UHFFFAOYSA-N
MW423.56 g/mol
LogP2.44
Rot. Bonds15

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

2-[(2-amino-2-pyridin-3-ylethyl)-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate (PubChem CID 15734755) has the molecular formula C21H37N5O4 and a molecular weight of 423.56 g/mol. Its IUPAC name is 2-[(2-amino-2-pyridin-3-ylethyl)-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate.

Molecular Properties

Compound Name2-[(2-amino-2-pyridin-3-ylethyl)-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate
PubChem CID15734755
Molecular FormulaC21H37N5O4
Molecular Weight423.56 g/mol
Exact Mass423.28
IUPAC Name2-[(2-amino-2-pyridin-3-ylethyl)-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate
SMILESCCCCNC(=O)OCCN(CCOC(=O)NCCCC)CC(N)c1cccnc1
InChIInChI=1S/C21H37N5O4/c1-3-5-10-24-20(27)29-14-12-26(13-15-30-21(28)25-11-6-4-2)17-19(22)18-8-7-9-23-16-18/h7-9,16,19H,3-6,10-15,17,22H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyIRGGOAYDQRNPBJ-UHFFFAOYSA-N
XLogP2.44
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-pyridin-3-ylethyl)-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate?
The IUPAC name of 2-[(2-amino-2-pyridin-3-ylethyl)-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate (CID 15734755) is 2-[(2-amino-2-pyridin-3-ylethyl)-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate.
What is the SMILES notation for 2-[(2-amino-2-pyridin-3-ylethyl)-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate?
The canonical SMILES for 2-[(2-amino-2-pyridin-3-ylethyl)-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate is CCCCNC(=O)OCCN(CCOC(=O)NCCCC)CC(N)c1cccnc1.
What is the InChIKey of 2-[(2-amino-2-pyridin-3-ylethyl)-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate?
The InChIKey is IRGGOAYDQRNPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O4/c1-3-5-10-24-20(27)29-14-12-26(13-15-30-21(28)25-11-6-4-2)17-19(22)18-8-7-9-23-16-18/h7-9,16,19H,3-6,10-15,17,22H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 2-[(2-amino-2-pyridin-3-ylethyl)-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate?
2-[(2-amino-2-pyridin-3-ylethyl)-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate has a molecular weight of 423.56 g/mol, XLogP of 2.44, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-pyridin-3-ylethyl)-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate is sourced from PubChem (CID 15734755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).