N-(azepan-4-yl)prop-2-ynamide

C9H14N2O — CID 107172306

IUPACN-(azepan-4-yl)prop-2-ynamide
SMILESC#CC(=O)NC1CCCNCC1
InChIInChI=1S/C9H14N2O/c1-2-9(12)11-8-4-3-6-10-7-5-8/h1,8,10H,3-7H2,(H,11,12)
InChIKeyLEHYKGQYZBWTQB-UHFFFAOYSA-N
MW166.22 g/mol
LogP-0.12
Rot. Bonds1

About N-(azepan-4-yl)prop-2-ynamide

N-(azepan-4-yl)prop-2-ynamide (PubChem CID 107172306) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is N-(azepan-4-yl)prop-2-ynamide.

Molecular Properties

Compound NameN-(azepan-4-yl)prop-2-ynamide
PubChem CID107172306
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC NameN-(azepan-4-yl)prop-2-ynamide
SMILESC#CC(=O)NC1CCCNCC1
InChIInChI=1S/C9H14N2O/c1-2-9(12)11-8-4-3-6-10-7-5-8/h1,8,10H,3-7H2,(H,11,12)
InChIKeyLEHYKGQYZBWTQB-UHFFFAOYSA-N
XLogP-0.12
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(azepan-4-yl)but-2-ynamide
CID 107990995
N-(azepan-4-yl)cyclohexanecarboxamide
CID 105059767
N-(azepan-4-yl)pyrrolidine-1-carboxamide
CID 107172613
N-(azepan-4-yl)prop-2-enamide
CID 107172224
N-(azepan-4-yl)-4,4-difluorocyclohexane-1-carboxamide
CID 107172304
N-(4-aminocyclohexyl)prop-2-ynamide
CID 79113188
3-(prop-2-ynoylamino)cyclohexane-1-carboxylic acid
CID 63042024
N-piperidin-4-ylcyclopropanecarboxamide
CID 1445166
N-(azepan-4-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide
CID 107172279
1-cyclopropyl-3-piperidin-3-ylurea
CID 62699673
N-piperidin-4-ylcycloheptanecarboxamide
CID 62587546
N-(azepan-4-yl)-4-methylpentanamide
CID 105059595

Frequently Asked Questions

What is the IUPAC name of N-(azepan-4-yl)prop-2-ynamide?
The IUPAC name of N-(azepan-4-yl)prop-2-ynamide (CID 107172306) is N-(azepan-4-yl)prop-2-ynamide.
What is the SMILES notation for N-(azepan-4-yl)prop-2-ynamide?
The canonical SMILES for N-(azepan-4-yl)prop-2-ynamide is C#CC(=O)NC1CCCNCC1.
What is the InChIKey of N-(azepan-4-yl)prop-2-ynamide?
The InChIKey is LEHYKGQYZBWTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-2-9(12)11-8-4-3-6-10-7-5-8/h1,8,10H,3-7H2,(H,11,12).
What are the key properties of N-(azepan-4-yl)prop-2-ynamide?
N-(azepan-4-yl)prop-2-ynamide has a molecular weight of 166.22 g/mol, XLogP of -0.12, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-4-yl)prop-2-ynamide is sourced from PubChem (CID 107172306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).