N-(3-ethynylphenyl)-2-[[3-(2-phenylethynyl)phenyl]carbamoylamino]acetamide

C25H19N3O2 — CID 112838330

IUPACN-(3-ethynylphenyl)-2-[[3-(2-phenylethynyl)phenyl]carbamoylamino]acetamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)Nc2cccc(C#Cc3ccccc3)c2)c1
InChIInChI=1S/C25H19N3O2/c1-2-19-10-6-12-22(16-19)27-24(29)18-26-25(30)28-23-13-7-11-21(17-23)15-14-20-8-4-3-5-9-20/h1,3-13,16-17H,18H2,(H,27,29)(H2,26,28,30)
InChIKeyASMFHQSIOVDVLW-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.83
Rot. Bonds4

About N-(3-ethynylphenyl)-2-[[3-(2-phenylethynyl)phenyl]carbamoylamino]acetamide

N-(3-ethynylphenyl)-2-[[3-(2-phenylethynyl)phenyl]carbamoylamino]acetamide (PubChem CID 112838330) has the molecular formula C25H19N3O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2-[[3-(2-phenylethynyl)phenyl]carbamoylamino]acetamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2-[[3-(2-phenylethynyl)phenyl]carbamoylamino]acetamide
PubChem CID112838330
Molecular FormulaC25H19N3O2
Molecular Weight393.45 g/mol
Exact Mass393.15
IUPAC NameN-(3-ethynylphenyl)-2-[[3-(2-phenylethynyl)phenyl]carbamoylamino]acetamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)Nc2cccc(C#Cc3ccccc3)c2)c1
InChIInChI=1S/C25H19N3O2/c1-2-19-10-6-12-22(16-19)27-24(29)18-26-25(30)28-23-13-7-11-21(17-23)15-14-20-8-4-3-5-9-20/h1,3-13,16-17H,18H2,(H,27,29)(H2,26,28,30)
InChIKeyASMFHQSIOVDVLW-UHFFFAOYSA-N
XLogP3.83
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-N-(3-ethynylphenyl)acetamide
CID 47147171
2-(cyclopropylcarbamoylamino)-N-(3-ethynylphenyl)acetamide
CID 47294974
1-benzyl-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825541
tert-butyl N-[2-(3-ethynylanilino)-2-oxoethyl]carbamate
CID 47451721
1-(3-ethynylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115583941
3-[(3-ethynylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 113308066
4-tert-butyl-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide
CID 31063301
N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]acetamide
CID 111136057
N-(3-ethynylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78924300
3-[(3-ethynylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173240
N-(3-ethynylphenyl)-2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]acetamide
CID 110948702
6-(3-ethynylanilino)-6-oxohexanoic acid
CID 43529234

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-2-[[3-(2-phenylethynyl)phenyl]carbamoylamino]acetamide?
The IUPAC name of N-(3-ethynylphenyl)-2-[[3-(2-phenylethynyl)phenyl]carbamoylamino]acetamide (CID 112838330) is N-(3-ethynylphenyl)-2-[[3-(2-phenylethynyl)phenyl]carbamoylamino]acetamide.
What is the SMILES notation for N-(3-ethynylphenyl)-2-[[3-(2-phenylethynyl)phenyl]carbamoylamino]acetamide?
The canonical SMILES for N-(3-ethynylphenyl)-2-[[3-(2-phenylethynyl)phenyl]carbamoylamino]acetamide is C#Cc1cccc(NC(=O)CNC(=O)Nc2cccc(C#Cc3ccccc3)c2)c1.
What is the InChIKey of N-(3-ethynylphenyl)-2-[[3-(2-phenylethynyl)phenyl]carbamoylamino]acetamide?
The InChIKey is ASMFHQSIOVDVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O2/c1-2-19-10-6-12-22(16-19)27-24(29)18-26-25(30)28-23-13-7-11-21(17-23)15-14-20-8-4-3-5-9-20/h1,3-13,16-17H,18H2,(H,27,29)(H2,26,28,30).
What are the key properties of N-(3-ethynylphenyl)-2-[[3-(2-phenylethynyl)phenyl]carbamoylamino]acetamide?
N-(3-ethynylphenyl)-2-[[3-(2-phenylethynyl)phenyl]carbamoylamino]acetamide has a molecular weight of 393.45 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2-[[3-(2-phenylethynyl)phenyl]carbamoylamino]acetamide is sourced from PubChem (CID 112838330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).