[3-amino-3-(2-aminoethyl)-4-(ethylcarbamoyloxy)pentan-2-yl] N-ethylcarbamate;dihydrochloride

C13H30Cl2N4O4 — CID 88519807

IUPAC[3-amino-3-(2-aminoethyl)-4-(ethylcarbamoyloxy)pentan-2-yl] N-ethylcarbamate;dihydrochloride
SMILESCCNC(=O)OC(C)C(N)(CCN)C(C)OC(=O)NCC.Cl.Cl
InChIInChI=1S/C13H28N4O4.2ClH/c1-5-16-11(18)20-9(3)13(15,7-8-14)10(4)21-12(19)17-6-2;;/h9-10H,5-8,14-15H2,1-4H3,(H,16,18)(H,17,19);2*1H
InChIKeyPRXBBFCPVDHVNN-UHFFFAOYSA-N
MW377.31 g/mol
LogP1.15
Rot. Bonds8

About [3-amino-3-(2-aminoethyl)-4-(ethylcarbamoyloxy)pentan-2-yl] N-ethylcarbamate;dihydrochloride

[3-amino-3-(2-aminoethyl)-4-(ethylcarbamoyloxy)pentan-2-yl] N-ethylcarbamate;dihydrochloride (PubChem CID 88519807) has the molecular formula C13H30Cl2N4O4 and a molecular weight of 377.31 g/mol. Its IUPAC name is [3-amino-3-(2-aminoethyl)-4-(ethylcarbamoyloxy)pentan-2-yl] N-ethylcarbamate;dihydrochloride.

Molecular Properties

Compound Name[3-amino-3-(2-aminoethyl)-4-(ethylcarbamoyloxy)pentan-2-yl] N-ethylcarbamate;dihydrochloride
PubChem CID88519807
Molecular FormulaC13H30Cl2N4O4
Molecular Weight377.31 g/mol
Exact Mass376.16
IUPAC Name[3-amino-3-(2-aminoethyl)-4-(ethylcarbamoyloxy)pentan-2-yl] N-ethylcarbamate;dihydrochloride
SMILESCCNC(=O)OC(C)C(N)(CCN)C(C)OC(=O)NCC.Cl.Cl
InChIInChI=1S/C13H28N4O4.2ClH/c1-5-16-11(18)20-9(3)13(15,7-8-14)10(4)21-12(19)17-6-2;;/h9-10H,5-8,14-15H2,1-4H3,(H,16,18)(H,17,19);2*1H
InChIKeyPRXBBFCPVDHVNN-UHFFFAOYSA-N
XLogP1.15
TPSA128.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-amino-3-(2-aminoethyl)-4-(ethylcarbamoyloxy)pentan-2-yl] N-ethylcarbamate;dihydrochloride?
The IUPAC name of [3-amino-3-(2-aminoethyl)-4-(ethylcarbamoyloxy)pentan-2-yl] N-ethylcarbamate;dihydrochloride (CID 88519807) is [3-amino-3-(2-aminoethyl)-4-(ethylcarbamoyloxy)pentan-2-yl] N-ethylcarbamate;dihydrochloride.
What is the SMILES notation for [3-amino-3-(2-aminoethyl)-4-(ethylcarbamoyloxy)pentan-2-yl] N-ethylcarbamate;dihydrochloride?
The canonical SMILES for [3-amino-3-(2-aminoethyl)-4-(ethylcarbamoyloxy)pentan-2-yl] N-ethylcarbamate;dihydrochloride is CCNC(=O)OC(C)C(N)(CCN)C(C)OC(=O)NCC.Cl.Cl.
What is the InChIKey of [3-amino-3-(2-aminoethyl)-4-(ethylcarbamoyloxy)pentan-2-yl] N-ethylcarbamate;dihydrochloride?
The InChIKey is PRXBBFCPVDHVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O4.2ClH/c1-5-16-11(18)20-9(3)13(15,7-8-14)10(4)21-12(19)17-6-2;;/h9-10H,5-8,14-15H2,1-4H3,(H,16,18)(H,17,19);2*1H.
What are the key properties of [3-amino-3-(2-aminoethyl)-4-(ethylcarbamoyloxy)pentan-2-yl] N-ethylcarbamate;dihydrochloride?
[3-amino-3-(2-aminoethyl)-4-(ethylcarbamoyloxy)pentan-2-yl] N-ethylcarbamate;dihydrochloride has a molecular weight of 377.31 g/mol, XLogP of 1.15, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-3-(2-aminoethyl)-4-(ethylcarbamoyloxy)pentan-2-yl] N-ethylcarbamate;dihydrochloride is sourced from PubChem (CID 88519807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).