tert-butyl N-[2-[7-aminoheptanoyl(cyclohexyl)amino]oxyethyl]-N-methylcarbamate

C21H41N3O4 — CID 134458734

IUPACtert-butyl N-[2-[7-aminoheptanoyl(cyclohexyl)amino]oxyethyl]-N-methylcarbamate
SMILESCN(CCON(C(=O)CCCCCCN)C1CCCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H41N3O4/c1-21(2,3)28-20(26)23(4)16-17-27-24(18-12-8-7-9-13-18)19(25)14-10-5-6-11-15-22/h18H,5-17,22H2,1-4H3
InChIKeyVEDCOYPTZKYGAI-UHFFFAOYSA-N
MW399.58 g/mol
LogP3.86
Rot. Bonds11

About tert-butyl N-[2-[7-aminoheptanoyl(cyclohexyl)amino]oxyethyl]-N-methylcarbamate

tert-butyl N-[2-[7-aminoheptanoyl(cyclohexyl)amino]oxyethyl]-N-methylcarbamate (PubChem CID 134458734) has the molecular formula C21H41N3O4 and a molecular weight of 399.58 g/mol. Its IUPAC name is tert-butyl N-[2-[7-aminoheptanoyl(cyclohexyl)amino]oxyethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[7-aminoheptanoyl(cyclohexyl)amino]oxyethyl]-N-methylcarbamate
PubChem CID134458734
Molecular FormulaC21H41N3O4
Molecular Weight399.58 g/mol
Exact Mass399.31
IUPAC Nametert-butyl N-[2-[7-aminoheptanoyl(cyclohexyl)amino]oxyethyl]-N-methylcarbamate
SMILESCN(CCON(C(=O)CCCCCCN)C1CCCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H41N3O4/c1-21(2,3)28-20(26)23(4)16-17-27-24(18-12-8-7-9-13-18)19(25)14-10-5-6-11-15-22/h18H,5-17,22H2,1-4H3
InChIKeyVEDCOYPTZKYGAI-UHFFFAOYSA-N
XLogP3.86
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-amino-N-cycloheptyl-N-methylheptanamide
CID 43614064
7-amino-N-cyclooctyl-N-methylheptanamide
CID 119763844
6-amino-N-cyclopentyl-N-methylhexanamide
CID 43267226
tert-butyl N-(2-aminooxyethyl)-N-methylcarbamate
CID 23398498
tert-butyl N-(3-cyclohexylpropyl)-N-methylcarbamate
CID 91223647
7-amino-N-cyclopentyl-N-[2-(dimethylamino)ethyl]heptanamide
CID 60954276
N-cyclohexyl-N-[2-(methylamino)ethoxy]octanamide
CID 170293250
N-(3-aminopropyl)-N-cycloheptylheptanamide
CID 114751887
N-(3-aminopropyl)-2-[cycloheptyl(methyl)amino]-N-methylacetamide
CID 43613858
tert-butyl N-[4-(dimethylamino)-4-oxobutyl]-N-methylcarbamate
CID 19757668
tert-butyl N-(3-aminopropyl)-N-(4-methylcyclohexyl)carbamate
CID 50987781
tert-butyl N-[2-[4-(2-hydroxyethoxy)cyclohexyl]ethyl]-N-methylcarbamate
CID 23395979

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[7-aminoheptanoyl(cyclohexyl)amino]oxyethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[7-aminoheptanoyl(cyclohexyl)amino]oxyethyl]-N-methylcarbamate (CID 134458734) is tert-butyl N-[2-[7-aminoheptanoyl(cyclohexyl)amino]oxyethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[7-aminoheptanoyl(cyclohexyl)amino]oxyethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[7-aminoheptanoyl(cyclohexyl)amino]oxyethyl]-N-methylcarbamate is CN(CCON(C(=O)CCCCCCN)C1CCCCC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[7-aminoheptanoyl(cyclohexyl)amino]oxyethyl]-N-methylcarbamate?
The InChIKey is VEDCOYPTZKYGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N3O4/c1-21(2,3)28-20(26)23(4)16-17-27-24(18-12-8-7-9-13-18)19(25)14-10-5-6-11-15-22/h18H,5-17,22H2,1-4H3.
What are the key properties of tert-butyl N-[2-[7-aminoheptanoyl(cyclohexyl)amino]oxyethyl]-N-methylcarbamate?
tert-butyl N-[2-[7-aminoheptanoyl(cyclohexyl)amino]oxyethyl]-N-methylcarbamate has a molecular weight of 399.58 g/mol, XLogP of 3.86, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[7-aminoheptanoyl(cyclohexyl)amino]oxyethyl]-N-methylcarbamate is sourced from PubChem (CID 134458734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).