N-[(1-acetylpyrrolidin-2-yl)methyl]-N'-(3-ethynylphenyl)propanediamide

C18H21N3O3 — CID 166259559

IUPACN-[(1-acetylpyrrolidin-2-yl)methyl]-N'-(3-ethynylphenyl)propanediamide
SMILESC#Cc1cccc(NC(=O)CC(=O)NCC2CCCN2C(C)=O)c1
InChIInChI=1S/C18H21N3O3/c1-3-14-6-4-7-15(10-14)20-18(24)11-17(23)19-12-16-8-5-9-21(16)13(2)22/h1,4,6-7,10,16H,5,8-9,11-12H2,2H3,(H,19,23)(H,20,24)
InChIKeyZDXHGYXESCXSPI-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.12
Rot. Bonds5

About N-[(1-acetylpyrrolidin-2-yl)methyl]-N'-(3-ethynylphenyl)propanediamide

N-[(1-acetylpyrrolidin-2-yl)methyl]-N'-(3-ethynylphenyl)propanediamide (PubChem CID 166259559) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is N-[(1-acetylpyrrolidin-2-yl)methyl]-N'-(3-ethynylphenyl)propanediamide.

Molecular Properties

Compound NameN-[(1-acetylpyrrolidin-2-yl)methyl]-N'-(3-ethynylphenyl)propanediamide
PubChem CID166259559
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC NameN-[(1-acetylpyrrolidin-2-yl)methyl]-N'-(3-ethynylphenyl)propanediamide
SMILESC#Cc1cccc(NC(=O)CC(=O)NCC2CCCN2C(C)=O)c1
InChIInChI=1S/C18H21N3O3/c1-3-14-6-4-7-15(10-14)20-18(24)11-17(23)19-12-16-8-5-9-21(16)13(2)22/h1,4,6-7,10,16H,5,8-9,11-12H2,2H3,(H,19,23)(H,20,24)
InChIKeyZDXHGYXESCXSPI-UHFFFAOYSA-N
XLogP1.12
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-N-(3-ethynylphenyl)acetamide
CID 47147171
2-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111144522
N'-(3-ethynylphenyl)-N-[3-[(2R)-2-methylpiperidin-1-yl]-3-oxopropyl]oxamide
CID 95312423
N-(3-acetamidophenyl)-3-(2-ethylpiperidin-1-yl)-3-oxopropanamide
CID 108952246
2-(cyclopropylcarbamoylamino)-N-(3-ethynylphenyl)acetamide
CID 47294974
N-(3-cyanophenyl)-2-(1-methylpiperidin-2-yl)acetamide
CID 110864817
2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-(3-ethynylphenyl)acetamide
CID 110990859
N-[2-(3-ethynylanilino)-2-oxoethyl]-1-propylsulfonylpiperidine-2-carboxamide
CID 55991190
N-(3-ethynylphenyl)-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoacetamide
CID 99612659
N-(3-ethynylphenyl)-2-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoacetamide
CID 99612660
N-(3-cyanophenyl)-3-(3-methylpiperidin-1-yl)-3-oxopropanamide
CID 108952404
1-(3,5-dimethylbenzoyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpiperidine-3-carboxamide
CID 55957431

Frequently Asked Questions

What is the IUPAC name of N-[(1-acetylpyrrolidin-2-yl)methyl]-N'-(3-ethynylphenyl)propanediamide?
The IUPAC name of N-[(1-acetylpyrrolidin-2-yl)methyl]-N'-(3-ethynylphenyl)propanediamide (CID 166259559) is N-[(1-acetylpyrrolidin-2-yl)methyl]-N'-(3-ethynylphenyl)propanediamide.
What is the SMILES notation for N-[(1-acetylpyrrolidin-2-yl)methyl]-N'-(3-ethynylphenyl)propanediamide?
The canonical SMILES for N-[(1-acetylpyrrolidin-2-yl)methyl]-N'-(3-ethynylphenyl)propanediamide is C#Cc1cccc(NC(=O)CC(=O)NCC2CCCN2C(C)=O)c1.
What is the InChIKey of N-[(1-acetylpyrrolidin-2-yl)methyl]-N'-(3-ethynylphenyl)propanediamide?
The InChIKey is ZDXHGYXESCXSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-3-14-6-4-7-15(10-14)20-18(24)11-17(23)19-12-16-8-5-9-21(16)13(2)22/h1,4,6-7,10,16H,5,8-9,11-12H2,2H3,(H,19,23)(H,20,24).
What are the key properties of N-[(1-acetylpyrrolidin-2-yl)methyl]-N'-(3-ethynylphenyl)propanediamide?
N-[(1-acetylpyrrolidin-2-yl)methyl]-N'-(3-ethynylphenyl)propanediamide has a molecular weight of 327.38 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-acetylpyrrolidin-2-yl)methyl]-N'-(3-ethynylphenyl)propanediamide is sourced from PubChem (CID 166259559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).