2-[methyl-[3-phenyl-5-(4-propylphenyl)pent-2-en-4-ynyl]amino]acetic acid

C23H25NO2 — CID 85040478

IUPAC2-[methyl-[3-phenyl-5-(4-propylphenyl)pent-2-en-4-ynyl]amino]acetic acid
SMILESCCCc1ccc(C#CC(=CCN(C)CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C23H25NO2/c1-3-7-19-10-12-20(13-11-19)14-15-22(21-8-5-4-6-9-21)16-17-24(2)18-23(25)26/h4-6,8-13,16H,3,7,17-18H2,1-2H3,(H,25,26)
InChIKeyPYOBRXOAGQJQQO-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.09
Rot. Bonds7

About 2-[methyl-[3-phenyl-5-(4-propylphenyl)pent-2-en-4-ynyl]amino]acetic acid

2-[methyl-[3-phenyl-5-(4-propylphenyl)pent-2-en-4-ynyl]amino]acetic acid (PubChem CID 85040478) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-[methyl-[3-phenyl-5-(4-propylphenyl)pent-2-en-4-ynyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[3-phenyl-5-(4-propylphenyl)pent-2-en-4-ynyl]amino]acetic acid
PubChem CID85040478
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Name2-[methyl-[3-phenyl-5-(4-propylphenyl)pent-2-en-4-ynyl]amino]acetic acid
SMILESCCCc1ccc(C#CC(=CCN(C)CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C23H25NO2/c1-3-7-19-10-12-20(13-11-19)14-15-22(21-8-5-4-6-9-21)16-17-24(2)18-23(25)26/h4-6,8-13,16H,3,7,17-18H2,1-2H3,(H,25,26)
InChIKeyPYOBRXOAGQJQQO-UHFFFAOYSA-N
XLogP4.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[methyl-[3-phenyl-5-(4-propylphenyl)pent-2-en-4-ynyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-(2-chlorophenyl)-5-(4-propylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid
CID 85336220
2-[[5-(4-methoxyphenyl)-3-phenylpent-2-en-4-ynyl]-methylamino]acetic acid
CID 73448058
2-[[(E)-5-(4-methoxyphenyl)-3-phenylpent-2-en-4-ynyl]-methylamino]acetic acid
CID 18517080
2-[methyl-[3-phenyl-5-(4-thiophen-3-ylphenyl)pent-2-en-4-ynyl]amino]acetic acid
CID 85045559
2-[methyl-[(E)-5-naphthalen-1-yl-3-phenylpent-2-en-4-ynyl]amino]acetic acid
CID 18517051
2-[[(E)-5-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-3-phenylpent-2-en-4-ynyl]-methylamino]acetamide
CID 143247598
2-[[3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid;2-[methyl-[5-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid
CID 162092414
2-[[(E)-5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid
CID 10109533
2-[[3-(4-fluorophenyl)-5-trimethylsilylpent-2-en-4-ynyl]-methylamino]acetic acid
CID 90797501
1,5-bis(4-propylphenyl)penta-1,4-diyn-3-one
CID 164665534
2-[3-(4-fluorophenyl)pent-2-en-4-ynyl-methylamino]acetic acid
CID 90858503
1-(4-phenylbuta-1,3-diynyl)-4-propylbenzene
CID 102100558

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-phenyl-5-(4-propylphenyl)pent-2-en-4-ynyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[3-phenyl-5-(4-propylphenyl)pent-2-en-4-ynyl]amino]acetic acid (CID 85040478) is 2-[methyl-[3-phenyl-5-(4-propylphenyl)pent-2-en-4-ynyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[3-phenyl-5-(4-propylphenyl)pent-2-en-4-ynyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[3-phenyl-5-(4-propylphenyl)pent-2-en-4-ynyl]amino]acetic acid is CCCc1ccc(C#CC(=CCN(C)CC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 2-[methyl-[3-phenyl-5-(4-propylphenyl)pent-2-en-4-ynyl]amino]acetic acid?
The InChIKey is PYOBRXOAGQJQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2/c1-3-7-19-10-12-20(13-11-19)14-15-22(21-8-5-4-6-9-21)16-17-24(2)18-23(25)26/h4-6,8-13,16H,3,7,17-18H2,1-2H3,(H,25,26).
What are the key properties of 2-[methyl-[3-phenyl-5-(4-propylphenyl)pent-2-en-4-ynyl]amino]acetic acid?
2-[methyl-[3-phenyl-5-(4-propylphenyl)pent-2-en-4-ynyl]amino]acetic acid has a molecular weight of 347.46 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-phenyl-5-(4-propylphenyl)pent-2-en-4-ynyl]amino]acetic acid is sourced from PubChem (CID 85040478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).