N-ethyl-11-(2-ethyl-4-methylazetidin-1-yl)-3,7-dimethylcyclotridec-5-en-1-amine

C23H44N2 — CID 123247551

IUPACN-ethyl-11-(2-ethyl-4-methylazetidin-1-yl)-3,7-dimethylcyclotridec-5-en-1-amine
SMILESCCNC1CCC(N2C(C)CC2CC)CCCC(C)C=CCC(C)C1
InChIInChI=1S/C23H44N2/c1-6-22-17-20(5)25(22)23-13-9-11-18(3)10-8-12-19(4)16-21(14-15-23)24-7-2/h8,10,18-24H,6-7,9,11-17H2,1-5H3
InChIKeyCWBDNGQNJCHOKD-UHFFFAOYSA-N
MW348.62 g/mol
LogP5.78
Rot. Bonds4

About N-ethyl-11-(2-ethyl-4-methylazetidin-1-yl)-3,7-dimethylcyclotridec-5-en-1-amine

N-ethyl-11-(2-ethyl-4-methylazetidin-1-yl)-3,7-dimethylcyclotridec-5-en-1-amine (PubChem CID 123247551) has the molecular formula C23H44N2 and a molecular weight of 348.62 g/mol. Its IUPAC name is N-ethyl-11-(2-ethyl-4-methylazetidin-1-yl)-3,7-dimethylcyclotridec-5-en-1-amine.

Molecular Properties

Compound NameN-ethyl-11-(2-ethyl-4-methylazetidin-1-yl)-3,7-dimethylcyclotridec-5-en-1-amine
PubChem CID123247551
Molecular FormulaC23H44N2
Molecular Weight348.62 g/mol
Exact Mass348.35
IUPAC NameN-ethyl-11-(2-ethyl-4-methylazetidin-1-yl)-3,7-dimethylcyclotridec-5-en-1-amine
SMILESCCNC1CCC(N2C(C)CC2CC)CCCC(C)C=CCC(C)C1
InChIInChI=1S/C23H44N2/c1-6-22-17-20(5)25(22)23-13-9-11-18(3)10-8-12-19(4)16-21(14-15-23)24-7-2/h8,10,18-24H,6-7,9,11-17H2,1-5H3
InChIKeyCWBDNGQNJCHOKD-UHFFFAOYSA-N
XLogP5.78
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.62
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-11-(2-ethyl-4-methylazetidin-1-yl)-3,7-dimethylcyclotridec-5-en-1-amine?
The IUPAC name of N-ethyl-11-(2-ethyl-4-methylazetidin-1-yl)-3,7-dimethylcyclotridec-5-en-1-amine (CID 123247551) is N-ethyl-11-(2-ethyl-4-methylazetidin-1-yl)-3,7-dimethylcyclotridec-5-en-1-amine.
What is the SMILES notation for N-ethyl-11-(2-ethyl-4-methylazetidin-1-yl)-3,7-dimethylcyclotridec-5-en-1-amine?
The canonical SMILES for N-ethyl-11-(2-ethyl-4-methylazetidin-1-yl)-3,7-dimethylcyclotridec-5-en-1-amine is CCNC1CCC(N2C(C)CC2CC)CCCC(C)C=CCC(C)C1.
What is the InChIKey of N-ethyl-11-(2-ethyl-4-methylazetidin-1-yl)-3,7-dimethylcyclotridec-5-en-1-amine?
The InChIKey is CWBDNGQNJCHOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N2/c1-6-22-17-20(5)25(22)23-13-9-11-18(3)10-8-12-19(4)16-21(14-15-23)24-7-2/h8,10,18-24H,6-7,9,11-17H2,1-5H3.
What are the key properties of N-ethyl-11-(2-ethyl-4-methylazetidin-1-yl)-3,7-dimethylcyclotridec-5-en-1-amine?
N-ethyl-11-(2-ethyl-4-methylazetidin-1-yl)-3,7-dimethylcyclotridec-5-en-1-amine has a molecular weight of 348.62 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-11-(2-ethyl-4-methylazetidin-1-yl)-3,7-dimethylcyclotridec-5-en-1-amine is sourced from PubChem (CID 123247551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).