[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(3-ethylpiperidin-1-yl)methanone

C18H24N2O — CID 81459935

IUPAC[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(3-ethylpiperidin-1-yl)methanone
SMILESCCC1CCCN(C(=O)c2ccc(C)c(C#CCN)c2)C1
InChIInChI=1S/C18H24N2O/c1-3-15-6-5-11-20(13-15)18(21)17-9-8-14(2)16(12-17)7-4-10-19/h8-9,12,15H,3,5-6,10-11,13,19H2,1-2H3
InChIKeyVJYNBHJZEJPUQO-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.57
Rot. Bonds2

About [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(3-ethylpiperidin-1-yl)methanone

[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(3-ethylpiperidin-1-yl)methanone (PubChem CID 81459935) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(3-ethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(3-ethylpiperidin-1-yl)methanone
PubChem CID81459935
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(3-ethylpiperidin-1-yl)methanone
SMILESCCC1CCCN(C(=O)c2ccc(C)c(C#CCN)c2)C1
InChIInChI=1S/C18H24N2O/c1-3-15-6-5-11-20(13-15)18(21)17-9-8-14(2)16(12-17)7-4-10-19/h8-9,12,15H,3,5-6,10-11,13,19H2,1-2H3
InChIKeyVJYNBHJZEJPUQO-UHFFFAOYSA-N
XLogP2.57
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-aminoprop-1-ynyl)phenyl]-(3-ethylpiperidin-1-yl)methanone
CID 60822292
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 81476455
[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-(3-methylpiperidin-1-yl)methanone
CID 81476762
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-morpholin-4-ylmethanone
CID 81476214
[3-(2-aminoethyl)piperidin-1-yl]-(3,4-dimethylphenyl)methanone
CID 63767469
(3-aminopiperidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride
CID 119381443
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 104968304
[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylpiperidin-1-yl)methanone
CID 81295346
[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 115966486
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(2-methylazepan-1-yl)methanone
CID 81460594
4-[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]-1-methylpiperazin-2-one
CID 81460455
[3-(aminomethyl)phenyl]-(3-ethylpiperidin-1-yl)methanone
CID 43584058

Frequently Asked Questions

What is the IUPAC name of [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(3-ethylpiperidin-1-yl)methanone?
The IUPAC name of [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(3-ethylpiperidin-1-yl)methanone (CID 81459935) is [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(3-ethylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(3-ethylpiperidin-1-yl)methanone?
The canonical SMILES for [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(3-ethylpiperidin-1-yl)methanone is CCC1CCCN(C(=O)c2ccc(C)c(C#CCN)c2)C1.
What is the InChIKey of [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(3-ethylpiperidin-1-yl)methanone?
The InChIKey is VJYNBHJZEJPUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O/c1-3-15-6-5-11-20(13-15)18(21)17-9-8-14(2)16(12-17)7-4-10-19/h8-9,12,15H,3,5-6,10-11,13,19H2,1-2H3.
What are the key properties of [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(3-ethylpiperidin-1-yl)methanone?
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(3-ethylpiperidin-1-yl)methanone has a molecular weight of 284.40 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(3-ethylpiperidin-1-yl)methanone is sourced from PubChem (CID 81459935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).