2-[2-aminoethyl-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate;dihydrochloride

C16H36Cl2N4O4 — CID 3088657

IUPAC2-[2-aminoethyl-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate;dihydrochloride
SMILESCCCCNC(=O)OCCN(CCN)CCOC(=O)NCCCC.Cl.Cl
InChIInChI=1S/C16H34N4O4.2ClH/c1-3-5-8-18-15(21)23-13-11-20(10-7-17)12-14-24-16(22)19-9-6-4-2;;/h3-14,17H2,1-2H3,(H,18,21)(H,19,22);2*1H
InChIKeySIQZUGXWDPPNJD-UHFFFAOYSA-N
MW419.39 g/mol
LogP2.14
Rot. Bonds14

About 2-[2-aminoethyl-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate;dihydrochloride

2-[2-aminoethyl-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate;dihydrochloride (PubChem CID 3088657) has the molecular formula C16H36Cl2N4O4 and a molecular weight of 419.39 g/mol. Its IUPAC name is 2-[2-aminoethyl-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate;dihydrochloride.

Molecular Properties

Compound Name2-[2-aminoethyl-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate;dihydrochloride
PubChem CID3088657
Molecular FormulaC16H36Cl2N4O4
Molecular Weight419.39 g/mol
Exact Mass418.21
IUPAC Name2-[2-aminoethyl-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate;dihydrochloride
SMILESCCCCNC(=O)OCCN(CCN)CCOC(=O)NCCCC.Cl.Cl
InChIInChI=1S/C16H34N4O4.2ClH/c1-3-5-8-18-15(21)23-13-11-20(10-7-17)12-14-24-16(22)19-9-6-4-2;;/h3-14,17H2,1-2H3,(H,18,21)(H,19,22);2*1H
InChIKeySIQZUGXWDPPNJD-UHFFFAOYSA-N
XLogP2.14
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 52.14
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-aminoethyl-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate;dihydrochloride?
The IUPAC name of 2-[2-aminoethyl-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate;dihydrochloride (CID 3088657) is 2-[2-aminoethyl-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate;dihydrochloride.
What is the SMILES notation for 2-[2-aminoethyl-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate;dihydrochloride?
The canonical SMILES for 2-[2-aminoethyl-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate;dihydrochloride is CCCCNC(=O)OCCN(CCN)CCOC(=O)NCCCC.Cl.Cl.
What is the InChIKey of 2-[2-aminoethyl-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate;dihydrochloride?
The InChIKey is SIQZUGXWDPPNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O4.2ClH/c1-3-5-8-18-15(21)23-13-11-20(10-7-17)12-14-24-16(22)19-9-6-4-2;;/h3-14,17H2,1-2H3,(H,18,21)(H,19,22);2*1H.
What are the key properties of 2-[2-aminoethyl-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate;dihydrochloride?
2-[2-aminoethyl-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate;dihydrochloride has a molecular weight of 419.39 g/mol, XLogP of 2.14, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-aminoethyl-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate;dihydrochloride is sourced from PubChem (CID 3088657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).