tert-butyl N-[2-(cyclohex-3-en-1-ylmethylamino)ethyl]-N-(2-methoxyethyl)carbamate

C17H32N2O3 — CID 103880892

IUPACtert-butyl N-[2-(cyclohex-3-en-1-ylmethylamino)ethyl]-N-(2-methoxyethyl)carbamate
SMILESCOCCN(CCNCC1CC=CCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O3/c1-17(2,3)22-16(20)19(12-13-21-4)11-10-18-14-15-8-6-5-7-9-15/h5-6,15,18H,7-14H2,1-4H3
InChIKeyBSGYEWHVTRNEQD-UHFFFAOYSA-N
MW312.45 g/mol
LogP2.82
Rot. Bonds8

About tert-butyl N-[2-(cyclohex-3-en-1-ylmethylamino)ethyl]-N-(2-methoxyethyl)carbamate

tert-butyl N-[2-(cyclohex-3-en-1-ylmethylamino)ethyl]-N-(2-methoxyethyl)carbamate (PubChem CID 103880892) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is tert-butyl N-[2-(cyclohex-3-en-1-ylmethylamino)ethyl]-N-(2-methoxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(cyclohex-3-en-1-ylmethylamino)ethyl]-N-(2-methoxyethyl)carbamate
PubChem CID103880892
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Nametert-butyl N-[2-(cyclohex-3-en-1-ylmethylamino)ethyl]-N-(2-methoxyethyl)carbamate
SMILESCOCCN(CCNCC1CC=CCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O3/c1-17(2,3)22-16(20)19(12-13-21-4)11-10-18-14-15-8-6-5-7-9-15/h5-6,15,18H,7-14H2,1-4H3
InChIKeyBSGYEWHVTRNEQD-UHFFFAOYSA-N
XLogP2.82
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(cyclohex-3-en-1-ylmethylamino)ethyl]-N-(2-methoxyethyl)carbamate?
The IUPAC name of tert-butyl N-[2-(cyclohex-3-en-1-ylmethylamino)ethyl]-N-(2-methoxyethyl)carbamate (CID 103880892) is tert-butyl N-[2-(cyclohex-3-en-1-ylmethylamino)ethyl]-N-(2-methoxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-(cyclohex-3-en-1-ylmethylamino)ethyl]-N-(2-methoxyethyl)carbamate?
The canonical SMILES for tert-butyl N-[2-(cyclohex-3-en-1-ylmethylamino)ethyl]-N-(2-methoxyethyl)carbamate is COCCN(CCNCC1CC=CCC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(cyclohex-3-en-1-ylmethylamino)ethyl]-N-(2-methoxyethyl)carbamate?
The InChIKey is BSGYEWHVTRNEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-17(2,3)22-16(20)19(12-13-21-4)11-10-18-14-15-8-6-5-7-9-15/h5-6,15,18H,7-14H2,1-4H3.
What are the key properties of tert-butyl N-[2-(cyclohex-3-en-1-ylmethylamino)ethyl]-N-(2-methoxyethyl)carbamate?
tert-butyl N-[2-(cyclohex-3-en-1-ylmethylamino)ethyl]-N-(2-methoxyethyl)carbamate has a molecular weight of 312.45 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(cyclohex-3-en-1-ylmethylamino)ethyl]-N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 103880892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).