2-amino-N-pent-1-yn-3-ylcycloheptane-1-carboxamide

C13H22N2O — CID 106230271

IUPAC2-amino-N-pent-1-yn-3-ylcycloheptane-1-carboxamide
SMILESC#CC(CC)NC(=O)C1CCCCCC1N
InChIInChI=1S/C13H22N2O/c1-3-10(4-2)15-13(16)11-8-6-5-7-9-12(11)14/h1,10-12H,4-9,14H2,2H3,(H,15,16)
InChIKeySELKWMJTIRIOBD-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.42
Rot. Bonds3

About 2-amino-N-pent-1-yn-3-ylcycloheptane-1-carboxamide

2-amino-N-pent-1-yn-3-ylcycloheptane-1-carboxamide (PubChem CID 106230271) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-amino-N-pent-1-yn-3-ylcycloheptane-1-carboxamide.

Molecular Properties

Compound Name2-amino-N-pent-1-yn-3-ylcycloheptane-1-carboxamide
PubChem CID106230271
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name2-amino-N-pent-1-yn-3-ylcycloheptane-1-carboxamide
SMILESC#CC(CC)NC(=O)C1CCCCCC1N
InChIInChI=1S/C13H22N2O/c1-3-10(4-2)15-13(16)11-8-6-5-7-9-12(11)14/h1,10-12H,4-9,14H2,2H3,(H,15,16)
InChIKeySELKWMJTIRIOBD-UHFFFAOYSA-N
XLogP1.42
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.42
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

2-amino-N-propan-2-ylcyclooctane-1-carboxamide;hydrochloride
CID 119668927
2-(pent-1-yn-3-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 106223865
N-pent-1-yn-3-ylbicyclo[3.1.0]hexane-6-carboxamide
CID 103579393
1-cyclohexyl-3-pent-1-yn-3-ylurea
CID 106225399
methyl 2-[(2-aminocyclohexanecarbonyl)amino]-3-methylpentanoate
CID 64823561
cis-(1R,2S)-2-amino-N-propan-2-ylcyclopentane-1-carboxamide
CID 67437509
2-amino-N-[(1S)-1-cycloheptylethyl]cycloheptane-1-carboxamide
CID 81392541
N-pent-1-yn-3-ylpyrrolidine-2-carboxamide
CID 106230323
2-amino-N-[1-(dimethylamino)propan-2-yl]cycloheptane-1-carboxamide
CID 82937442
6-(pent-1-yn-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 106223888
N-pent-1-yn-3-yl-2-phenyloxane-3-carboxamide
CID 103578898
(3R)-N-pent-1-yn-3-ylpiperidine-3-carboxamide
CID 106230318

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-pent-1-yn-3-ylcycloheptane-1-carboxamide?
The IUPAC name of 2-amino-N-pent-1-yn-3-ylcycloheptane-1-carboxamide (CID 106230271) is 2-amino-N-pent-1-yn-3-ylcycloheptane-1-carboxamide.
What is the SMILES notation for 2-amino-N-pent-1-yn-3-ylcycloheptane-1-carboxamide?
The canonical SMILES for 2-amino-N-pent-1-yn-3-ylcycloheptane-1-carboxamide is C#CC(CC)NC(=O)C1CCCCCC1N.
What is the InChIKey of 2-amino-N-pent-1-yn-3-ylcycloheptane-1-carboxamide?
The InChIKey is SELKWMJTIRIOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-3-10(4-2)15-13(16)11-8-6-5-7-9-12(11)14/h1,10-12H,4-9,14H2,2H3,(H,15,16).
What are the key properties of 2-amino-N-pent-1-yn-3-ylcycloheptane-1-carboxamide?
2-amino-N-pent-1-yn-3-ylcycloheptane-1-carboxamide has a molecular weight of 222.33 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-pent-1-yn-3-ylcycloheptane-1-carboxamide is sourced from PubChem (CID 106230271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).