methyl N-[2-[bis[2-(butylcarbamoyloxy)ethyl]amino]ethyl]carbamate;hydrochloride

C18H37ClN4O6 — CID 88513482

IUPACmethyl N-[2-[bis[2-(butylcarbamoyloxy)ethyl]amino]ethyl]carbamate;hydrochloride
SMILESCCCCNC(=O)OCCN(CCNC(=O)OC)CCOC(=O)NCCCC.Cl
InChIInChI=1S/C18H36N4O6.ClH/c1-4-6-8-19-17(24)27-14-12-22(11-10-21-16(23)26-3)13-15-28-18(25)20-9-7-5-2;/h4-15H2,1-3H3,(H,19,24)(H,20,25)(H,21,23);1H
InChIKeyKUAHYMWQTISJGW-UHFFFAOYSA-N
MW440.97 g/mol
LogP2.12
Rot. Bonds15

About methyl N-[2-[bis[2-(butylcarbamoyloxy)ethyl]amino]ethyl]carbamate;hydrochloride

methyl N-[2-[bis[2-(butylcarbamoyloxy)ethyl]amino]ethyl]carbamate;hydrochloride (PubChem CID 88513482) has the molecular formula C18H37ClN4O6 and a molecular weight of 440.97 g/mol. Its IUPAC name is methyl N-[2-[bis[2-(butylcarbamoyloxy)ethyl]amino]ethyl]carbamate;hydrochloride.

Molecular Properties

Compound Namemethyl N-[2-[bis[2-(butylcarbamoyloxy)ethyl]amino]ethyl]carbamate;hydrochloride
PubChem CID88513482
Molecular FormulaC18H37ClN4O6
Molecular Weight440.97 g/mol
Exact Mass440.24
IUPAC Namemethyl N-[2-[bis[2-(butylcarbamoyloxy)ethyl]amino]ethyl]carbamate;hydrochloride
SMILESCCCCNC(=O)OCCN(CCNC(=O)OC)CCOC(=O)NCCCC.Cl
InChIInChI=1S/C18H36N4O6.ClH/c1-4-6-8-19-17(24)27-14-12-22(11-10-21-16(23)26-3)13-15-28-18(25)20-9-7-5-2;/h4-15H2,1-3H3,(H,19,24)(H,20,25)(H,21,23);1H
InChIKeyKUAHYMWQTISJGW-UHFFFAOYSA-N
XLogP2.12
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.97
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(dibutylamino)ethyl N-[6-[2-(dibutylamino)ethoxycarbonylamino]hexyl]carbamate
CID 59782278
2-[2-(butylcarbamoyloxy)ethyl-(2-piperidin-1-ylethyl)amino]ethyl N-butylcarbamate;dihydrochloride
CID 67933469
butyl N-butylcarbamate;molecular hydrogen
CID 142164887
methyl N-nonylcarbamate
CID 5102101
2-(propylamino)ethyl N-butylcarbamate
CID 79338122
2-trimethylsilylethyl N-butylcarbamate
CID 102394632
ethane;2-(heptylamino)ethyl N-butylcarbamate
CID 144831677
2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl N-butylcarbamate
CID 87800819
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550
undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[bis[2-(butylcarbamoyloxy)ethyl]amino]ethyl]carbamate;hydrochloride?
The IUPAC name of methyl N-[2-[bis[2-(butylcarbamoyloxy)ethyl]amino]ethyl]carbamate;hydrochloride (CID 88513482) is methyl N-[2-[bis[2-(butylcarbamoyloxy)ethyl]amino]ethyl]carbamate;hydrochloride.
What is the SMILES notation for methyl N-[2-[bis[2-(butylcarbamoyloxy)ethyl]amino]ethyl]carbamate;hydrochloride?
The canonical SMILES for methyl N-[2-[bis[2-(butylcarbamoyloxy)ethyl]amino]ethyl]carbamate;hydrochloride is CCCCNC(=O)OCCN(CCNC(=O)OC)CCOC(=O)NCCCC.Cl.
What is the InChIKey of methyl N-[2-[bis[2-(butylcarbamoyloxy)ethyl]amino]ethyl]carbamate;hydrochloride?
The InChIKey is KUAHYMWQTISJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O6.ClH/c1-4-6-8-19-17(24)27-14-12-22(11-10-21-16(23)26-3)13-15-28-18(25)20-9-7-5-2;/h4-15H2,1-3H3,(H,19,24)(H,20,25)(H,21,23);1H.
What are the key properties of methyl N-[2-[bis[2-(butylcarbamoyloxy)ethyl]amino]ethyl]carbamate;hydrochloride?
methyl N-[2-[bis[2-(butylcarbamoyloxy)ethyl]amino]ethyl]carbamate;hydrochloride has a molecular weight of 440.97 g/mol, XLogP of 2.12, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[bis[2-(butylcarbamoyloxy)ethyl]amino]ethyl]carbamate;hydrochloride is sourced from PubChem (CID 88513482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).