2-[2-(butylcarbamoyloxy)ethyl-(2-piperidin-1-ylethyl)amino]ethyl N-butylcarbamate;dihydrochloride

C21H44Cl2N4O4 — CID 67933469

IUPAC2-[2-(butylcarbamoyloxy)ethyl-(2-piperidin-1-ylethyl)amino]ethyl N-butylcarbamate;dihydrochloride
SMILESCCCCNC(=O)OCCN(CCOC(=O)NCCCC)CCN1CCCCC1.Cl.Cl
InChIInChI=1S/C21H42N4O4.2ClH/c1-3-5-10-22-20(26)28-18-16-25(15-14-24-12-8-7-9-13-24)17-19-29-21(27)23-11-6-4-2;;/h3-19H2,1-2H3,(H,22,26)(H,23,27);2*1H
InChIKeyRROHBQWYAKRKMB-UHFFFAOYSA-N
MW487.51 g/mol
LogP3.67
Rot. Bonds15

About 2-[2-(butylcarbamoyloxy)ethyl-(2-piperidin-1-ylethyl)amino]ethyl N-butylcarbamate;dihydrochloride

2-[2-(butylcarbamoyloxy)ethyl-(2-piperidin-1-ylethyl)amino]ethyl N-butylcarbamate;dihydrochloride (PubChem CID 67933469) has the molecular formula C21H44Cl2N4O4 and a molecular weight of 487.51 g/mol. Its IUPAC name is 2-[2-(butylcarbamoyloxy)ethyl-(2-piperidin-1-ylethyl)amino]ethyl N-butylcarbamate;dihydrochloride.

Molecular Properties

Compound Name2-[2-(butylcarbamoyloxy)ethyl-(2-piperidin-1-ylethyl)amino]ethyl N-butylcarbamate;dihydrochloride
PubChem CID67933469
Molecular FormulaC21H44Cl2N4O4
Molecular Weight487.51 g/mol
Exact Mass486.27
IUPAC Name2-[2-(butylcarbamoyloxy)ethyl-(2-piperidin-1-ylethyl)amino]ethyl N-butylcarbamate;dihydrochloride
SMILESCCCCNC(=O)OCCN(CCOC(=O)NCCCC)CCN1CCCCC1.Cl.Cl
InChIInChI=1S/C21H42N4O4.2ClH/c1-3-5-10-22-20(26)28-18-16-25(15-14-24-12-8-7-9-13-24)17-19-29-21(27)23-11-6-4-2;;/h3-19H2,1-2H3,(H,22,26)(H,23,27);2*1H
InChIKeyRROHBQWYAKRKMB-UHFFFAOYSA-N
XLogP3.67
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 53.67
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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Related Compounds

3-piperidin-1-ylpropyl N-octylcarbamate
CID 11417860
methyl N-[2-[bis[2-(butylcarbamoyloxy)ethyl]amino]ethyl]carbamate;hydrochloride
CID 88513482
2-(dibutylamino)ethyl N-[6-[2-(dibutylamino)ethoxycarbonylamino]hexyl]carbamate
CID 59782278
2-piperidin-1-ylethyl N-(10-decylsulfanyldecyl)carbamate
CID 21260148
3-piperidin-1-ylpropyl N-[6-(3-piperidin-1-ylpropoxycarbonylamino)hexyl]carbamate
CID 156847315
tert-butyl N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(2-piperidin-1-ylethyl)amino]ethyl]carbamate
CID 151865533
3-pyrrolidin-1-ylpropyl N-[6-(3-pyrrolidin-1-ylpropoxycarbonylamino)hexyl]carbamate
CID 156847303
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-(2-piperidin-1-ylethyl)carbamate;hydrochloride
CID 67947885
3-[hexyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82329905
methyl N-(4-piperidin-1-ylbutyl)carbamate
CID 97356284
3-[3-ethoxypropyl(2-piperidin-1-ylethyl)amino]propanoic acid
CID 82330337
4-dodecoxybutyl 3-[[3-(4-dodecoxybutoxy)-3-oxopropyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate;ethane
CID 169182854

Frequently Asked Questions

What is the IUPAC name of 2-[2-(butylcarbamoyloxy)ethyl-(2-piperidin-1-ylethyl)amino]ethyl N-butylcarbamate;dihydrochloride?
The IUPAC name of 2-[2-(butylcarbamoyloxy)ethyl-(2-piperidin-1-ylethyl)amino]ethyl N-butylcarbamate;dihydrochloride (CID 67933469) is 2-[2-(butylcarbamoyloxy)ethyl-(2-piperidin-1-ylethyl)amino]ethyl N-butylcarbamate;dihydrochloride.
What is the SMILES notation for 2-[2-(butylcarbamoyloxy)ethyl-(2-piperidin-1-ylethyl)amino]ethyl N-butylcarbamate;dihydrochloride?
The canonical SMILES for 2-[2-(butylcarbamoyloxy)ethyl-(2-piperidin-1-ylethyl)amino]ethyl N-butylcarbamate;dihydrochloride is CCCCNC(=O)OCCN(CCOC(=O)NCCCC)CCN1CCCCC1.Cl.Cl.
What is the InChIKey of 2-[2-(butylcarbamoyloxy)ethyl-(2-piperidin-1-ylethyl)amino]ethyl N-butylcarbamate;dihydrochloride?
The InChIKey is RROHBQWYAKRKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N4O4.2ClH/c1-3-5-10-22-20(26)28-18-16-25(15-14-24-12-8-7-9-13-24)17-19-29-21(27)23-11-6-4-2;;/h3-19H2,1-2H3,(H,22,26)(H,23,27);2*1H.
What are the key properties of 2-[2-(butylcarbamoyloxy)ethyl-(2-piperidin-1-ylethyl)amino]ethyl N-butylcarbamate;dihydrochloride?
2-[2-(butylcarbamoyloxy)ethyl-(2-piperidin-1-ylethyl)amino]ethyl N-butylcarbamate;dihydrochloride has a molecular weight of 487.51 g/mol, XLogP of 3.67, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(butylcarbamoyloxy)ethyl-(2-piperidin-1-ylethyl)amino]ethyl N-butylcarbamate;dihydrochloride is sourced from PubChem (CID 67933469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).