2-(but-3-yn-2-ylamino)-N-(3-chlorophenyl)acetamide

C12H13ClN2O — CID 114416777

IUPAC2-(but-3-yn-2-ylamino)-N-(3-chlorophenyl)acetamide
SMILESC#CC(C)NCC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C12H13ClN2O/c1-3-9(2)14-8-12(16)15-11-6-4-5-10(13)7-11/h1,4-7,9,14H,8H2,2H3,(H,15,16)
InChIKeyVJBJYUWWBLZKTE-UHFFFAOYSA-N
MW236.70 g/mol
LogP1.89
Rot. Bonds4

About 2-(but-3-yn-2-ylamino)-N-(3-chlorophenyl)acetamide

2-(but-3-yn-2-ylamino)-N-(3-chlorophenyl)acetamide (PubChem CID 114416777) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 2-(but-3-yn-2-ylamino)-N-(3-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-(but-3-yn-2-ylamino)-N-(3-chlorophenyl)acetamide
PubChem CID114416777
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name2-(but-3-yn-2-ylamino)-N-(3-chlorophenyl)acetamide
SMILESC#CC(C)NCC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C12H13ClN2O/c1-3-9(2)14-8-12(16)15-11-6-4-5-10(13)7-11/h1,4-7,9,14H,8H2,2H3,(H,15,16)
InChIKeyVJBJYUWWBLZKTE-UHFFFAOYSA-N
XLogP1.89
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 51.89
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-(but-3-yn-2-ylamino)-N-(3-methylphenyl)acetamide
CID 114416946
N-(3-chlorophenyl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]acetamide
CID 81347088
N-(3-chlorophenyl)-2-(1-cyclopropylethylamino)acetamide
CID 43401773
N-(3-chlorophenyl)-2-(hexan-2-ylamino)acetamide
CID 62199666
methyl 2-[[2-(3-chloroanilino)-2-oxoethyl]amino]-4-methylpentanoate
CID 60692670
N-(3-chlorophenyl)-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]acetamide
CID 106160874
N-[3-[[2-(3-chloroanilino)acetyl]amino]phenyl]-2-methylpropanamide
CID 54809062
N-(3-chlorophenyl)-2-(1-pyridin-2-ylethylamino)acetamide
CID 43396868
N-(3-chlorophenyl)-2-(2,2-dimethylpropylamino)acetamide
CID 61168620
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-phenylacetamide
CID 9330859
N-(3-chlorophenyl)-2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]acetamide
CID 9369862
N-(3-acetamidophenyl)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetamide
CID 32705841

Frequently Asked Questions

What is the IUPAC name of 2-(but-3-yn-2-ylamino)-N-(3-chlorophenyl)acetamide?
The IUPAC name of 2-(but-3-yn-2-ylamino)-N-(3-chlorophenyl)acetamide (CID 114416777) is 2-(but-3-yn-2-ylamino)-N-(3-chlorophenyl)acetamide.
What is the SMILES notation for 2-(but-3-yn-2-ylamino)-N-(3-chlorophenyl)acetamide?
The canonical SMILES for 2-(but-3-yn-2-ylamino)-N-(3-chlorophenyl)acetamide is C#CC(C)NCC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 2-(but-3-yn-2-ylamino)-N-(3-chlorophenyl)acetamide?
The InChIKey is VJBJYUWWBLZKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-3-9(2)14-8-12(16)15-11-6-4-5-10(13)7-11/h1,4-7,9,14H,8H2,2H3,(H,15,16).
What are the key properties of 2-(but-3-yn-2-ylamino)-N-(3-chlorophenyl)acetamide?
2-(but-3-yn-2-ylamino)-N-(3-chlorophenyl)acetamide has a molecular weight of 236.70 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-3-yn-2-ylamino)-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 114416777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).