2,2-bis[4-[ethyl(3-phenylprop-2-enyl)amino]phenyl]propanoic acid

C37H40N2O2 — CID 54376838

IUPAC2,2-bis[4-[ethyl(3-phenylprop-2-enyl)amino]phenyl]propanoic acid
SMILESCCN(CC=Cc1ccccc1)c1ccc(C(C)(C(=O)O)c2ccc(N(CC)CC=Cc3ccccc3)cc2)cc1
InChIInChI=1S/C37H40N2O2/c1-4-38(28-12-18-30-14-8-6-9-15-30)34-24-20-32(21-25-34)37(3,36(40)41)33-22-26-35(27-23-33)39(5-2)29-13-19-31-16-10-7-11-17-31/h6-27H,4-5,28-29H2,1-3H3,(H,40,41)
InChIKeyUXCOMQHWUMYVHD-UHFFFAOYSA-N
MW544.74 g/mol
LogP8.16
Rot. Bonds13

About 2,2-bis[4-[ethyl(3-phenylprop-2-enyl)amino]phenyl]propanoic acid

2,2-bis[4-[ethyl(3-phenylprop-2-enyl)amino]phenyl]propanoic acid (PubChem CID 54376838) has the molecular formula C37H40N2O2 and a molecular weight of 544.74 g/mol. Its IUPAC name is 2,2-bis[4-[ethyl(3-phenylprop-2-enyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2,2-bis[4-[ethyl(3-phenylprop-2-enyl)amino]phenyl]propanoic acid
PubChem CID54376838
Molecular FormulaC37H40N2O2
Molecular Weight544.74 g/mol
Exact Mass544.31
IUPAC Name2,2-bis[4-[ethyl(3-phenylprop-2-enyl)amino]phenyl]propanoic acid
SMILESCCN(CC=Cc1ccccc1)c1ccc(C(C)(C(=O)O)c2ccc(N(CC)CC=Cc3ccccc3)cc2)cc1
InChIInChI=1S/C37H40N2O2/c1-4-38(28-12-18-30-14-8-6-9-15-30)34-24-20-32(21-25-34)37(3,36(40)41)33-22-26-35(27-23-33)39(5-2)29-13-19-31-16-10-7-11-17-31/h6-27H,4-5,28-29H2,1-3H3,(H,40,41)
InChIKeyUXCOMQHWUMYVHD-UHFFFAOYSA-N
XLogP8.16
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-(3-phenylprop-2-enyl)aniline;hydrochloride
CID 173290020
2-[4-(dibenzylamino)phenyl]-2-phenylpropanoic acid
CID 19868014
4-methyl-N,N-bis[(E)-3-phenylprop-2-enyl]aniline
CID 10617075
[4-[2-[4-(diethylamino)phenyl]ethenyl]phenyl]-phenylmethanone
CID 141211346
3-(4-tert-butylphenyl)-N-[4-(diethylamino)phenyl]prop-2-enamide
CID 5015585
N,N-diethyl-4-(6-phenylhexa-1,3,5-trienyl)aniline
CID 173357254
2-[ethyl(3-phenylprop-2-enoyl)amino]-2-methylpropanoic acid
CID 76949889
4-(1,1-diphenylethyl)-N,N-diethylaniline
CID 139052612
4-methoxy-N-[(E)-3-phenylprop-2-enyl]-N-propylaniline
CID 154621294
N-tert-butyl-2-methyl-N-(3-phenylprop-2-enyl)propan-2-amine
CID 139724022
2,2-bis[4-(diethylamino)phenyl]butanoic acid
CID 14227892
N,N-bis[(E)-3-phenylprop-2-enyl]benzamide
CID 139601549

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[4-[ethyl(3-phenylprop-2-enyl)amino]phenyl]propanoic acid?
The IUPAC name of 2,2-bis[4-[ethyl(3-phenylprop-2-enyl)amino]phenyl]propanoic acid (CID 54376838) is 2,2-bis[4-[ethyl(3-phenylprop-2-enyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 2,2-bis[4-[ethyl(3-phenylprop-2-enyl)amino]phenyl]propanoic acid?
The canonical SMILES for 2,2-bis[4-[ethyl(3-phenylprop-2-enyl)amino]phenyl]propanoic acid is CCN(CC=Cc1ccccc1)c1ccc(C(C)(C(=O)O)c2ccc(N(CC)CC=Cc3ccccc3)cc2)cc1.
What is the InChIKey of 2,2-bis[4-[ethyl(3-phenylprop-2-enyl)amino]phenyl]propanoic acid?
The InChIKey is UXCOMQHWUMYVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O2/c1-4-38(28-12-18-30-14-8-6-9-15-30)34-24-20-32(21-25-34)37(3,36(40)41)33-22-26-35(27-23-33)39(5-2)29-13-19-31-16-10-7-11-17-31/h6-27H,4-5,28-29H2,1-3H3,(H,40,41).
What are the key properties of 2,2-bis[4-[ethyl(3-phenylprop-2-enyl)amino]phenyl]propanoic acid?
2,2-bis[4-[ethyl(3-phenylprop-2-enyl)amino]phenyl]propanoic acid has a molecular weight of 544.74 g/mol, XLogP of 8.16, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[4-[ethyl(3-phenylprop-2-enyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 54376838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).