3-[4-[[4-(N-ethyl-C-phenylcarbonimidoyl)phenyl]methylamino]phenyl]propanoic acid

C25H26N2O2 — CID 88581480

IUPAC3-[4-[[4-(N-ethyl-C-phenylcarbonimidoyl)phenyl]methylamino]phenyl]propanoic acid
SMILESCC/N=C(\c1ccccc1)c1ccc(CNc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C25H26N2O2/c1-2-26-25(21-6-4-3-5-7-21)22-13-8-20(9-14-22)18-27-23-15-10-19(11-16-23)12-17-24(28)29/h3-11,13-16,27H,2,12,17-18H2,1H3,(H,28,29)/b26-25+
InChIKeyQJBHQRTXEQBNAM-OCEACIFDSA-N
MW386.50 g/mol
LogP5.17
Rot. Bonds9

About 3-[4-[[4-(N-ethyl-C-phenylcarbonimidoyl)phenyl]methylamino]phenyl]propanoic acid

3-[4-[[4-(N-ethyl-C-phenylcarbonimidoyl)phenyl]methylamino]phenyl]propanoic acid (PubChem CID 88581480) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 3-[4-[[4-(N-ethyl-C-phenylcarbonimidoyl)phenyl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-(N-ethyl-C-phenylcarbonimidoyl)phenyl]methylamino]phenyl]propanoic acid
PubChem CID88581480
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Name3-[4-[[4-(N-ethyl-C-phenylcarbonimidoyl)phenyl]methylamino]phenyl]propanoic acid
SMILESCC/N=C(\c1ccccc1)c1ccc(CNc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C25H26N2O2/c1-2-26-25(21-6-4-3-5-7-21)22-13-8-20(9-14-22)18-27-23-15-10-19(11-16-23)12-17-24(28)29/h3-11,13-16,27H,2,12,17-18H2,1H3,(H,28,29)/b26-25+
InChIKeyQJBHQRTXEQBNAM-OCEACIFDSA-N
XLogP5.17
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.50
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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3-[4-[[4-[3-(dimethylamino)propyl]anilino]methyl]phenyl]propanoic acid
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CID 70074103
3-[4-[[3-(4-methylphenyl)phenyl]methylamino]phenyl]propanoic acid
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3-[4-(methylaminomethyl)phenyl]propanoic acid
CID 138583919
3-[4-[[4-[(3,5-diphenylpyrazol-1-yl)methyl]phenyl]methylamino]phenyl]propanoic acid
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3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
3-[4-(propylaminomethyl)phenyl]propanoic acid
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3-[4-(benzylamino)phenyl]-2-methylpropanoic acid
CID 54156603

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(N-ethyl-C-phenylcarbonimidoyl)phenyl]methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[4-(N-ethyl-C-phenylcarbonimidoyl)phenyl]methylamino]phenyl]propanoic acid (CID 88581480) is 3-[4-[[4-(N-ethyl-C-phenylcarbonimidoyl)phenyl]methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-(N-ethyl-C-phenylcarbonimidoyl)phenyl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-(N-ethyl-C-phenylcarbonimidoyl)phenyl]methylamino]phenyl]propanoic acid is CC/N=C(\c1ccccc1)c1ccc(CNc2ccc(CCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[[4-(N-ethyl-C-phenylcarbonimidoyl)phenyl]methylamino]phenyl]propanoic acid?
The InChIKey is QJBHQRTXEQBNAM-OCEACIFDSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-2-26-25(21-6-4-3-5-7-21)22-13-8-20(9-14-22)18-27-23-15-10-19(11-16-23)12-17-24(28)29/h3-11,13-16,27H,2,12,17-18H2,1H3,(H,28,29)/b26-25+.
What are the key properties of 3-[4-[[4-(N-ethyl-C-phenylcarbonimidoyl)phenyl]methylamino]phenyl]propanoic acid?
3-[4-[[4-(N-ethyl-C-phenylcarbonimidoyl)phenyl]methylamino]phenyl]propanoic acid has a molecular weight of 386.50 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(N-ethyl-C-phenylcarbonimidoyl)phenyl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 88581480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).