2-[1-(3,5-dimethylcyclohexyl)-1,3,5-triazinan-2-yl]ethyl prop-2-enoate

C16H29N3O2 — CID 66735379

IUPAC2-[1-(3,5-dimethylcyclohexyl)-1,3,5-triazinan-2-yl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCC1NCNCN1C1CC(C)CC(C)C1
InChIInChI=1S/C16H29N3O2/c1-4-16(20)21-6-5-15-18-10-17-11-19(15)14-8-12(2)7-13(3)9-14/h4,12-15,17-18H,1,5-11H2,2-3H3
InChIKeyOVFIDXPKMAIJFR-UHFFFAOYSA-N
MW295.43 g/mol
LogP1.67
Rot. Bonds5

About 2-[1-(3,5-dimethylcyclohexyl)-1,3,5-triazinan-2-yl]ethyl prop-2-enoate

2-[1-(3,5-dimethylcyclohexyl)-1,3,5-triazinan-2-yl]ethyl prop-2-enoate (PubChem CID 66735379) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 2-[1-(3,5-dimethylcyclohexyl)-1,3,5-triazinan-2-yl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[1-(3,5-dimethylcyclohexyl)-1,3,5-triazinan-2-yl]ethyl prop-2-enoate
PubChem CID66735379
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name2-[1-(3,5-dimethylcyclohexyl)-1,3,5-triazinan-2-yl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCC1NCNCN1C1CC(C)CC(C)C1
InChIInChI=1S/C16H29N3O2/c1-4-16(20)21-6-5-15-18-10-17-11-19(15)14-8-12(2)7-13(3)9-14/h4,12-15,17-18H,1,5-11H2,2-3H3
InChIKeyOVFIDXPKMAIJFR-UHFFFAOYSA-N
XLogP1.67
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-methyloxetan-2-yl)ethyl prop-2-enoate
CID 121410457
2-[1,5-di(propan-2-yl)-1,3,5-triazinan-2-yl]ethyl prop-2-enoate
CID 66735576
2-(2-ethylcyclopropyl)ethyl prop-2-enoate
CID 59721630
2-[1,5-di(butan-2-yl)-1,3,5-triazinan-2-yl]ethyl prop-2-enoate
CID 66735654
2-(3-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate
CID 88999360
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
2-(3-hydroxycyclohexyl)ethyl prop-2-enoate
CID 171776027
2-chloroethyl prop-2-enoate;ruthenium
CID 90254573
2-chloroethyl prop-2-enoate
CID 16627
ethane-1,2-diol;prop-2-enoyl chloride;2-prop-2-enoyloxyethyl prop-2-enoate
CID 160715574
2-(2-prop-2-enoyloxyethyl)cyclohexane-1-carboxylic acid
CID 59129651
2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl prop-2-enoate
CID 102248229

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethylcyclohexyl)-1,3,5-triazinan-2-yl]ethyl prop-2-enoate?
The IUPAC name of 2-[1-(3,5-dimethylcyclohexyl)-1,3,5-triazinan-2-yl]ethyl prop-2-enoate (CID 66735379) is 2-[1-(3,5-dimethylcyclohexyl)-1,3,5-triazinan-2-yl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[1-(3,5-dimethylcyclohexyl)-1,3,5-triazinan-2-yl]ethyl prop-2-enoate?
The canonical SMILES for 2-[1-(3,5-dimethylcyclohexyl)-1,3,5-triazinan-2-yl]ethyl prop-2-enoate is C=CC(=O)OCCC1NCNCN1C1CC(C)CC(C)C1.
What is the InChIKey of 2-[1-(3,5-dimethylcyclohexyl)-1,3,5-triazinan-2-yl]ethyl prop-2-enoate?
The InChIKey is OVFIDXPKMAIJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-4-16(20)21-6-5-15-18-10-17-11-19(15)14-8-12(2)7-13(3)9-14/h4,12-15,17-18H,1,5-11H2,2-3H3.
What are the key properties of 2-[1-(3,5-dimethylcyclohexyl)-1,3,5-triazinan-2-yl]ethyl prop-2-enoate?
2-[1-(3,5-dimethylcyclohexyl)-1,3,5-triazinan-2-yl]ethyl prop-2-enoate has a molecular weight of 295.43 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethylcyclohexyl)-1,3,5-triazinan-2-yl]ethyl prop-2-enoate is sourced from PubChem (CID 66735379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).