N-[2-(cyclohexen-1-yl)ethyl]-N-[(2-formyl-1-methyl-5-oxo-4-propyl-1,2,4-triazinan-3-yl)methyl]acetamide

C19H32N4O3 — CID 142956131

IUPACN-[2-(cyclohexen-1-yl)ethyl]-N-[(2-formyl-1-methyl-5-oxo-4-propyl-1,2,4-triazinan-3-yl)methyl]acetamide
SMILESCCCN1C(=O)CN(C)N(C=O)C1CN(CCC1=CCCCC1)C(C)=O
InChIInChI=1S/C19H32N4O3/c1-4-11-22-18(23(15-24)20(3)14-19(22)26)13-21(16(2)25)12-10-17-8-6-5-7-9-17/h8,15,18H,4-7,9-14H2,1-3H3
InChIKeyWDMNGZHGFVAFGF-UHFFFAOYSA-N
MW364.49 g/mol
LogP1.61
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethyl]-N-[(2-formyl-1-methyl-5-oxo-4-propyl-1,2,4-triazinan-3-yl)methyl]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-N-[(2-formyl-1-methyl-5-oxo-4-propyl-1,2,4-triazinan-3-yl)methyl]acetamide (PubChem CID 142956131) has the molecular formula C19H32N4O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-N-[(2-formyl-1-methyl-5-oxo-4-propyl-1,2,4-triazinan-3-yl)methyl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-N-[(2-formyl-1-methyl-5-oxo-4-propyl-1,2,4-triazinan-3-yl)methyl]acetamide
PubChem CID142956131
Molecular FormulaC19H32N4O3
Molecular Weight364.49 g/mol
Exact Mass364.25
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-N-[(2-formyl-1-methyl-5-oxo-4-propyl-1,2,4-triazinan-3-yl)methyl]acetamide
SMILESCCCN1C(=O)CN(C)N(C=O)C1CN(CCC1=CCCCC1)C(C)=O
InChIInChI=1S/C19H32N4O3/c1-4-11-22-18(23(15-24)20(3)14-19(22)26)13-21(16(2)25)12-10-17-8-6-5-7-9-17/h8,15,18H,4-7,9-14H2,1-3H3
InChIKeyWDMNGZHGFVAFGF-UHFFFAOYSA-N
XLogP1.61
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N-[(2-formyl-1-methyl-5-oxo-4-propyl-1,2,4-triazinan-3-yl)methyl]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N-[(2-formyl-1-methyl-5-oxo-4-propyl-1,2,4-triazinan-3-yl)methyl]acetamide (CID 142956131) is N-[2-(cyclohexen-1-yl)ethyl]-N-[(2-formyl-1-methyl-5-oxo-4-propyl-1,2,4-triazinan-3-yl)methyl]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-N-[(2-formyl-1-methyl-5-oxo-4-propyl-1,2,4-triazinan-3-yl)methyl]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-N-[(2-formyl-1-methyl-5-oxo-4-propyl-1,2,4-triazinan-3-yl)methyl]acetamide is CCCN1C(=O)CN(C)N(C=O)C1CN(CCC1=CCCCC1)C(C)=O.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-N-[(2-formyl-1-methyl-5-oxo-4-propyl-1,2,4-triazinan-3-yl)methyl]acetamide?
The InChIKey is WDMNGZHGFVAFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3/c1-4-11-22-18(23(15-24)20(3)14-19(22)26)13-21(16(2)25)12-10-17-8-6-5-7-9-17/h8,15,18H,4-7,9-14H2,1-3H3.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-N-[(2-formyl-1-methyl-5-oxo-4-propyl-1,2,4-triazinan-3-yl)methyl]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-N-[(2-formyl-1-methyl-5-oxo-4-propyl-1,2,4-triazinan-3-yl)methyl]acetamide has a molecular weight of 364.49 g/mol, XLogP of 1.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-N-[(2-formyl-1-methyl-5-oxo-4-propyl-1,2,4-triazinan-3-yl)methyl]acetamide is sourced from PubChem (CID 142956131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).