3-[4-[2-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]-2-methylpropanoic acid

C25H29NO3 — CID 142053581

IUPAC3-[4-[2-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]-2-methylpropanoic acid
SMILESCC(CC1=CC=C(c2ccccc2CNCCc2ccc(O)cc2)CC1)C(=O)O
InChIInChI=1S/C25H29NO3/c1-18(25(28)29)16-20-6-10-21(11-7-20)24-5-3-2-4-22(24)17-26-15-14-19-8-12-23(27)13-9-19/h2-6,8-10,12-13,18,26-27H,7,11,14-17H2,1H3,(H,28,29)
InChIKeyMYTDEKCYGGTDMV-UHFFFAOYSA-N
MW391.51 g/mol
LogP4.94
Rot. Bonds9

About 3-[4-[2-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]-2-methylpropanoic acid

3-[4-[2-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]-2-methylpropanoic acid (PubChem CID 142053581) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is 3-[4-[2-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]-2-methylpropanoic acid
PubChem CID142053581
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name3-[4-[2-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]-2-methylpropanoic acid
SMILESCC(CC1=CC=C(c2ccccc2CNCCc2ccc(O)cc2)CC1)C(=O)O
InChIInChI=1S/C25H29NO3/c1-18(25(28)29)16-20-6-10-21(11-7-20)24-5-3-2-4-22(24)17-26-15-14-19-8-12-23(27)13-9-19/h2-6,8-10,12-13,18,26-27H,7,11,14-17H2,1H3,(H,28,29)
InChIKeyMYTDEKCYGGTDMV-UHFFFAOYSA-N
XLogP4.94
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-[[2-(9H-fluoren-1-yl)acetyl]amino]ethyl]phenyl]-2-methylpropanoic acid
CID 70613137
2-[(2-phenylethylamino)methyl]benzoic acid
CID 17157313
2-[2-[(2-phenylethylamino)methyl]phenyl]acetic acid
CID 115461449
4-[(2-fluorophenyl)methylamino]-2-methylbutanoic acid
CID 115220769
2-methyl-4-[2-(2-methylphenyl)ethylamino]butanoic acid
CID 115220894
2-methyl-4-phenylbutanoic acid
CID 66896591
ethane;5-(4-hydroxyphenyl)-2-methylpentanoic acid
CID 156638477
2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-(5-phenylpentyl)benzamide
CID 23544132
1-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutan-2-one
CID 146238632
2-ethoxy-6-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenol
CID 61238543
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl]propanamide
CID 18598850
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 71379751

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[2-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]-2-methylpropanoic acid (CID 142053581) is 3-[4-[2-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[2-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[2-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]-2-methylpropanoic acid is CC(CC1=CC=C(c2ccccc2CNCCc2ccc(O)cc2)CC1)C(=O)O.
What is the InChIKey of 3-[4-[2-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]-2-methylpropanoic acid?
The InChIKey is MYTDEKCYGGTDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3/c1-18(25(28)29)16-20-6-10-21(11-7-20)24-5-3-2-4-22(24)17-26-15-14-19-8-12-23(27)13-9-19/h2-6,8-10,12-13,18,26-27H,7,11,14-17H2,1H3,(H,28,29).
What are the key properties of 3-[4-[2-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]-2-methylpropanoic acid?
3-[4-[2-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]-2-methylpropanoic acid has a molecular weight of 391.51 g/mol, XLogP of 4.94, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 142053581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).