2-(cyclohexen-1-yl)-N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide

C17H26N4O — CID 91922642

IUPAC2-(cyclohexen-1-yl)-N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide
SMILESCc1nnc2n1CCC(N(C)C(=O)CC1=CCCCC1)CC2
InChIInChI=1S/C17H26N4O/c1-13-18-19-16-9-8-15(10-11-21(13)16)20(2)17(22)12-14-6-4-3-5-7-14/h6,15H,3-5,7-12H2,1-2H3
InChIKeyUYRVOAWIDKBFPA-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.64
Rot. Bonds3

About 2-(cyclohexen-1-yl)-N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide

2-(cyclohexen-1-yl)-N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide (PubChem CID 91922642) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide
PubChem CID91922642
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name2-(cyclohexen-1-yl)-N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide
SMILESCc1nnc2n1CCC(N(C)C(=O)CC1=CCCCC1)CC2
InChIInChI=1S/C17H26N4O/c1-13-18-19-16-9-8-15(10-11-21(13)16)20(2)17(22)12-14-6-4-3-5-7-14/h6,15H,3-5,7-12H2,1-2H3
InChIKeyUYRVOAWIDKBFPA-UHFFFAOYSA-N
XLogP2.64
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(cyclohexen-1-yl)-N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide?
The IUPAC name of 2-(cyclohexen-1-yl)-N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide (CID 91922642) is 2-(cyclohexen-1-yl)-N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide.
What is the SMILES notation for 2-(cyclohexen-1-yl)-N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide?
The canonical SMILES for 2-(cyclohexen-1-yl)-N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide is Cc1nnc2n1CCC(N(C)C(=O)CC1=CCCCC1)CC2.
What is the InChIKey of 2-(cyclohexen-1-yl)-N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide?
The InChIKey is UYRVOAWIDKBFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/c1-13-18-19-16-9-8-15(10-11-21(13)16)20(2)17(22)12-14-6-4-3-5-7-14/h6,15H,3-5,7-12H2,1-2H3.
What are the key properties of 2-(cyclohexen-1-yl)-N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide?
2-(cyclohexen-1-yl)-N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide has a molecular weight of 302.42 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide is sourced from PubChem (CID 91922642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).