2-(3-aminoprop-1-ynyl)-N-(3,3-dimethylcyclopentyl)-5-methylbenzamide

C18H24N2O — CID 114550753

IUPAC2-(3-aminoprop-1-ynyl)-N-(3,3-dimethylcyclopentyl)-5-methylbenzamide
SMILESCc1ccc(C#CCN)c(C(=O)NC2CCC(C)(C)C2)c1
InChIInChI=1S/C18H24N2O/c1-13-6-7-14(5-4-10-19)16(11-13)17(21)20-15-8-9-18(2,3)12-15/h6-7,11,15H,8-10,12,19H2,1-3H3,(H,20,21)
InChIKeyUBMXFRYFNIQKKM-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.61
Rot. Bonds2

About 2-(3-aminoprop-1-ynyl)-N-(3,3-dimethylcyclopentyl)-5-methylbenzamide

2-(3-aminoprop-1-ynyl)-N-(3,3-dimethylcyclopentyl)-5-methylbenzamide (PubChem CID 114550753) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-(3,3-dimethylcyclopentyl)-5-methylbenzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-(3,3-dimethylcyclopentyl)-5-methylbenzamide
PubChem CID114550753
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name2-(3-aminoprop-1-ynyl)-N-(3,3-dimethylcyclopentyl)-5-methylbenzamide
SMILESCc1ccc(C#CCN)c(C(=O)NC2CCC(C)(C)C2)c1
InChIInChI=1S/C18H24N2O/c1-13-6-7-14(5-4-10-19)16(11-13)17(21)20-15-8-9-18(2,3)12-15/h6-7,11,15H,8-10,12,19H2,1-3H3,(H,20,21)
InChIKeyUBMXFRYFNIQKKM-UHFFFAOYSA-N
XLogP2.61
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.61
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-(3-aminoprop-1-ynyl)-N-(2,2-dimethylcyclopropyl)-5-methylbenzamide
CID 81111991
2-(3-aminoprop-1-ynyl)-5-methyl-N-(oxolan-3-yl)benzamide
CID 81111848
2-(3-aminoprop-1-ynyl)-N-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzamide
CID 81112326
2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylcyclopentyl)-5-fluorobenzamide
CID 79871456
2-(3-aminoprop-1-ynyl)-5-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 81111849
N-(3,3-dimethylcyclopentyl)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
CID 114550695
2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-methylbenzamide
CID 83114640
2-(3-aminoprop-1-ynyl)-N-(2-butoxyethyl)-5-methylbenzamide
CID 81111595
N-(4-amino-4-oxobutyl)-2-(3-aminoprop-1-ynyl)-5-methylbenzamide
CID 81112724
2-(3-aminoprop-1-ynyl)-5-fluoro-N-(thiolan-3-yl)benzamide
CID 103064470
2-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)-2-oxoethyl]-5-methylbenzamide
CID 81111585
2-(3-aminoprop-1-ynyl)-5-methyl-N-pyridin-4-ylbenzamide
CID 81112100

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(3,3-dimethylcyclopentyl)-5-methylbenzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(3,3-dimethylcyclopentyl)-5-methylbenzamide (CID 114550753) is 2-(3-aminoprop-1-ynyl)-N-(3,3-dimethylcyclopentyl)-5-methylbenzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-(3,3-dimethylcyclopentyl)-5-methylbenzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-(3,3-dimethylcyclopentyl)-5-methylbenzamide is Cc1ccc(C#CCN)c(C(=O)NC2CCC(C)(C)C2)c1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-(3,3-dimethylcyclopentyl)-5-methylbenzamide?
The InChIKey is UBMXFRYFNIQKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O/c1-13-6-7-14(5-4-10-19)16(11-13)17(21)20-15-8-9-18(2,3)12-15/h6-7,11,15H,8-10,12,19H2,1-3H3,(H,20,21).
What are the key properties of 2-(3-aminoprop-1-ynyl)-N-(3,3-dimethylcyclopentyl)-5-methylbenzamide?
2-(3-aminoprop-1-ynyl)-N-(3,3-dimethylcyclopentyl)-5-methylbenzamide has a molecular weight of 284.40 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-N-(3,3-dimethylcyclopentyl)-5-methylbenzamide is sourced from PubChem (CID 114550753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).