3-(3-aminoprop-1-ynyl)-N-(1-cyclopentylethyl)-4-methylbenzamide

C18H24N2O — CID 81460592

IUPAC3-(3-aminoprop-1-ynyl)-N-(1-cyclopentylethyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C)C2CCCC2)cc1C#CCN
InChIInChI=1S/C18H24N2O/c1-13-9-10-17(12-16(13)8-5-11-19)18(21)20-14(2)15-6-3-4-7-15/h9-10,12,14-15H,3-4,6-7,11,19H2,1-2H3,(H,20,21)
InChIKeyBCEVEWBMGGXNCR-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.61
Rot. Bonds3

About 3-(3-aminoprop-1-ynyl)-N-(1-cyclopentylethyl)-4-methylbenzamide

3-(3-aminoprop-1-ynyl)-N-(1-cyclopentylethyl)-4-methylbenzamide (PubChem CID 81460592) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(1-cyclopentylethyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(1-cyclopentylethyl)-4-methylbenzamide
PubChem CID81460592
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(1-cyclopentylethyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C)C2CCCC2)cc1C#CCN
InChIInChI=1S/C18H24N2O/c1-13-9-10-17(12-16(13)8-5-11-19)18(21)20-14(2)15-6-3-4-7-15/h9-10,12,14-15H,3-4,6-7,11,19H2,1-2H3,(H,20,21)
InChIKeyBCEVEWBMGGXNCR-UHFFFAOYSA-N
XLogP2.61
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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

4-(3-aminoprop-1-ynyl)-N-(1-cyclohexylethyl)benzamide
CID 62406547
3-(3-aminoprop-1-ynyl)-N-(3,3-dimethylbutan-2-yl)-4-methylbenzamide
CID 104829639
3-(3-aminoprop-1-ynyl)-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-methylbenzamide
CID 81459237
3-(3-aminoprop-1-ynyl)-N-(2-cyclopropylethyl)-4-methylbenzamide
CID 81475974
3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 81459602
3-(3-aminoprop-1-ynyl)-N-(2,3-dimethylbutyl)-4-methylbenzamide
CID 81475696
3-amino-N-(1-cyclopropylethyl)-4-methylbenzamide
CID 43533090
4-(aminomethyl)-N-[(1S)-1-cycloheptylethyl]benzamide
CID 81392809
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 104968304
3-(aminomethyl)-N-(1-cyclohexylethyl)benzamide
CID 55069258
3-(3-aminoprop-1-ynyl)-4-methyl-N-pentylbenzamide
CID 81475687
3-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylbutan-2-yl)benzamide
CID 81476045

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(1-cyclopentylethyl)-4-methylbenzamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(1-cyclopentylethyl)-4-methylbenzamide (CID 81460592) is 3-(3-aminoprop-1-ynyl)-N-(1-cyclopentylethyl)-4-methylbenzamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(1-cyclopentylethyl)-4-methylbenzamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(1-cyclopentylethyl)-4-methylbenzamide is Cc1ccc(C(=O)NC(C)C2CCCC2)cc1C#CCN.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(1-cyclopentylethyl)-4-methylbenzamide?
The InChIKey is BCEVEWBMGGXNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O/c1-13-9-10-17(12-16(13)8-5-11-19)18(21)20-14(2)15-6-3-4-7-15/h9-10,12,14-15H,3-4,6-7,11,19H2,1-2H3,(H,20,21).
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(1-cyclopentylethyl)-4-methylbenzamide?
3-(3-aminoprop-1-ynyl)-N-(1-cyclopentylethyl)-4-methylbenzamide has a molecular weight of 284.40 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-(1-cyclopentylethyl)-4-methylbenzamide is sourced from PubChem (CID 81460592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).