N-hex-1-yn-3-yl-1-methylcyclohexane-1-carboxamide

C14H23NO — CID 103528999

IUPACN-hex-1-yn-3-yl-1-methylcyclohexane-1-carboxamide
SMILESC#CC(CCC)NC(=O)C1(C)CCCCC1
InChIInChI=1S/C14H23NO/c1-4-9-12(5-2)15-13(16)14(3)10-7-6-8-11-14/h2,12H,4,6-11H2,1,3H3,(H,15,16)
InChIKeyQNNYHHUDIJELAQ-UHFFFAOYSA-N
MW221.34 g/mol
LogP2.87
Rot. Bonds4

About N-hex-1-yn-3-yl-1-methylcyclohexane-1-carboxamide

N-hex-1-yn-3-yl-1-methylcyclohexane-1-carboxamide (PubChem CID 103528999) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is N-hex-1-yn-3-yl-1-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-hex-1-yn-3-yl-1-methylcyclohexane-1-carboxamide
PubChem CID103528999
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC NameN-hex-1-yn-3-yl-1-methylcyclohexane-1-carboxamide
SMILESC#CC(CCC)NC(=O)C1(C)CCCCC1
InChIInChI=1S/C14H23NO/c1-4-9-12(5-2)15-13(16)14(3)10-7-6-8-11-14/h2,12H,4,6-11H2,1,3H3,(H,15,16)
InChIKeyQNNYHHUDIJELAQ-UHFFFAOYSA-N
XLogP2.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-N-pentan-2-ylcyclohexane-1-carboxamide
CID 165121512
N-hex-1-yn-3-yl-2-methylpyrrolidine-2-carboxamide
CID 106230731
2-(hex-1-yn-3-ylamino)-2-oxoacetic acid
CID 106232888
N-(1-aminopentan-3-yl)-1-methylcyclohexane-1-carboxamide
CID 106825992
N-(1-chlorobutan-2-yl)-1-methylcyclohexane-1-carboxamide
CID 106828986
1-methyl-N-pent-4-yn-2-ylcyclobutane-1-carboxamide
CID 131201588
N-[(2R)-heptan-2-yl]-1-methylcyclopentane-1-carboxamide
CID 97027522
N-hex-1-yn-3-ylcyclobutanecarboxamide
CID 103528729
diethyl 2-[(1-methylcyclohexanecarbonyl)amino]propanedioate
CID 106828158
N-[(2R)-1-hydroxybutan-2-yl]-1-methylcyclopentane-1-carboxamide
CID 103920108
2-(hex-1-yn-3-ylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid
CID 106232592
1-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 114161622

Frequently Asked Questions

What is the IUPAC name of N-hex-1-yn-3-yl-1-methylcyclohexane-1-carboxamide?
The IUPAC name of N-hex-1-yn-3-yl-1-methylcyclohexane-1-carboxamide (CID 103528999) is N-hex-1-yn-3-yl-1-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-hex-1-yn-3-yl-1-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-hex-1-yn-3-yl-1-methylcyclohexane-1-carboxamide is C#CC(CCC)NC(=O)C1(C)CCCCC1.
What is the InChIKey of N-hex-1-yn-3-yl-1-methylcyclohexane-1-carboxamide?
The InChIKey is QNNYHHUDIJELAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO/c1-4-9-12(5-2)15-13(16)14(3)10-7-6-8-11-14/h2,12H,4,6-11H2,1,3H3,(H,15,16).
What are the key properties of N-hex-1-yn-3-yl-1-methylcyclohexane-1-carboxamide?
N-hex-1-yn-3-yl-1-methylcyclohexane-1-carboxamide has a molecular weight of 221.34 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-1-yn-3-yl-1-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 103528999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).