3-(3-aminoprop-1-ynyl)-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-methylbenzamide

C16H21N3O2 — CID 81459237

IUPAC3-(3-aminoprop-1-ynyl)-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-methylbenzamide
SMILESCCNC(=O)C(C)NC(=O)c1ccc(C)c(C#CCN)c1
InChIInChI=1S/C16H21N3O2/c1-4-18-15(20)12(3)19-16(21)14-8-7-11(2)13(10-14)6-5-9-17/h7-8,10,12H,4,9,17H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyPNKRWWULOWONMQ-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.56
Rot. Bonds4

About 3-(3-aminoprop-1-ynyl)-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-methylbenzamide

3-(3-aminoprop-1-ynyl)-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-methylbenzamide (PubChem CID 81459237) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-methylbenzamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-methylbenzamide
PubChem CID81459237
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-(3-aminoprop-1-ynyl)-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-methylbenzamide
SMILESCCNC(=O)C(C)NC(=O)c1ccc(C)c(C#CCN)c1
InChIInChI=1S/C16H21N3O2/c1-4-18-15(20)12(3)19-16(21)14-8-7-11(2)13(10-14)6-5-9-17/h7-8,10,12H,4,9,17H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyPNKRWWULOWONMQ-UHFFFAOYSA-N
XLogP0.56
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminoprop-1-ynyl)-N-(3,3-dimethylbutan-2-yl)-4-methylbenzamide
CID 104829639
3-(3-aminoprop-1-ynyl)-N-(2,3-dimethylbutyl)-4-methylbenzamide
CID 81475696
3-(3-aminoprop-1-ynyl)-N-(1-cyclopentylethyl)-4-methylbenzamide
CID 81460592
3-(3-aminoprop-1-ynyl)-4-methyl-N-pentylbenzamide
CID 81475687
ethyl 2-[[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]amino]acetate
CID 81475690
3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 81459933
3-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylbutan-2-yl)benzamide
CID 81476045
3-(3-aminoprop-1-ynyl)-N-benzyl-4-methylbenzamide
CID 81458811
3-(3-aminoprop-1-ynyl)-N,N-diethyl-4-methylbenzamide
CID 81476301
3-(3-aminoprop-1-ynyl)-4-methyl-N-propan-2-yl-N-propylbenzamide
CID 81476458
3-(3-aminoprop-1-ynyl)-N-(2-cyclopropylethyl)-4-methylbenzamide
CID 81475974
3-(3-aminoprop-1-ynyl)-N-[1-oxo-1-(propylamino)propan-2-yl]thiophene-2-carboxamide
CID 63799865

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-methylbenzamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-methylbenzamide (CID 81459237) is 3-(3-aminoprop-1-ynyl)-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-methylbenzamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-methylbenzamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-methylbenzamide is CCNC(=O)C(C)NC(=O)c1ccc(C)c(C#CCN)c1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-methylbenzamide?
The InChIKey is PNKRWWULOWONMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-4-18-15(20)12(3)19-16(21)14-8-7-11(2)13(10-14)6-5-9-17/h7-8,10,12H,4,9,17H2,1-3H3,(H,18,20)(H,19,21).
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-methylbenzamide?
3-(3-aminoprop-1-ynyl)-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-methylbenzamide has a molecular weight of 287.36 g/mol, XLogP of 0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 81459237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).