N-(3-ethynylphenyl)-3-(propan-2-ylamino)propanamide

C14H18N2O — CID 60852147

IUPACN-(3-ethynylphenyl)-3-(propan-2-ylamino)propanamide
SMILESC#Cc1cccc(NC(=O)CCNC(C)C)c1
InChIInChI=1S/C14H18N2O/c1-4-12-6-5-7-13(10-12)16-14(17)8-9-15-11(2)3/h1,5-7,10-11,15H,8-9H2,2-3H3,(H,16,17)
InChIKeyBGEPWGYJUGOTKT-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.99
Rot. Bonds5

About N-(3-ethynylphenyl)-3-(propan-2-ylamino)propanamide

N-(3-ethynylphenyl)-3-(propan-2-ylamino)propanamide (PubChem CID 60852147) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-3-(propan-2-ylamino)propanamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-3-(propan-2-ylamino)propanamide
PubChem CID60852147
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC NameN-(3-ethynylphenyl)-3-(propan-2-ylamino)propanamide
SMILESC#Cc1cccc(NC(=O)CCNC(C)C)c1
InChIInChI=1S/C14H18N2O/c1-4-12-6-5-7-13(10-12)16-14(17)8-9-15-11(2)3/h1,5-7,10-11,15H,8-9H2,2-3H3,(H,16,17)
InChIKeyBGEPWGYJUGOTKT-UHFFFAOYSA-N
XLogP1.99
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.99
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

N-(3-ethynylphenyl)-3-(methanesulfonamido)propanamide
CID 47028332
3-(3-ethynylanilino)-N-propan-2-ylpropanamide
CID 62624986
6-(3-ethynylanilino)-6-oxohexanoic acid
CID 43529234
N-(3-methylsulfonylphenyl)-3-(propan-2-ylamino)propanamide
CID 54862201
N-[3-(3-ethynylanilino)-3-oxopropyl]-2-methylbenzamide
CID 46529788
N-(3-nitrophenyl)-3-(propan-2-ylamino)propanamide
CID 60716474
6-amino-N-(3-ethynylphenyl)hexanamide
CID 24703584
N-[3-(methylsulfamoyl)phenyl]-3-(propan-2-ylamino)propanamide
CID 60853256
2-acetamido-N-(3-ethynylphenyl)acetamide
CID 47147171
2-amino-N-(3-ethynylphenyl)-4-methylpentanamide
CID 24698325
N-[3-[[2-(3-ethynylanilino)-2-oxoethyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 51090668
3-[(3-acetylphenyl)sulfonylamino]-N-(3-ethynylphenyl)propanamide
CID 36673402

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-3-(propan-2-ylamino)propanamide?
The IUPAC name of N-(3-ethynylphenyl)-3-(propan-2-ylamino)propanamide (CID 60852147) is N-(3-ethynylphenyl)-3-(propan-2-ylamino)propanamide.
What is the SMILES notation for N-(3-ethynylphenyl)-3-(propan-2-ylamino)propanamide?
The canonical SMILES for N-(3-ethynylphenyl)-3-(propan-2-ylamino)propanamide is C#Cc1cccc(NC(=O)CCNC(C)C)c1.
What is the InChIKey of N-(3-ethynylphenyl)-3-(propan-2-ylamino)propanamide?
The InChIKey is BGEPWGYJUGOTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-4-12-6-5-7-13(10-12)16-14(17)8-9-15-11(2)3/h1,5-7,10-11,15H,8-9H2,2-3H3,(H,16,17).
What are the key properties of N-(3-ethynylphenyl)-3-(propan-2-ylamino)propanamide?
N-(3-ethynylphenyl)-3-(propan-2-ylamino)propanamide has a molecular weight of 230.31 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-3-(propan-2-ylamino)propanamide is sourced from PubChem (CID 60852147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).