ethyl 3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methylamino]-3-(4-methylphenyl)propanoate

C26H32N2O5 — CID 123749142

IUPACethyl 3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methylamino]-3-(4-methylphenyl)propanoate
SMILESCCOC(=O)CC(NCc1ccc(OCCn2c(O)ccc2O)c(C)c1)c1ccc(C)cc1
InChIInChI=1S/C26H32N2O5/c1-4-32-26(31)16-22(21-8-5-18(2)6-9-21)27-17-20-7-10-23(19(3)15-20)33-14-13-28-24(29)11-12-25(28)30/h5-12,15,22,27,29-30H,4,13-14,16-17H2,1-3H3
InChIKeyUKFCPQYUXHFQSG-UHFFFAOYSA-N
MW452.55 g/mol
LogP4.38
Rot. Bonds11

About ethyl 3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methylamino]-3-(4-methylphenyl)propanoate

ethyl 3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methylamino]-3-(4-methylphenyl)propanoate (PubChem CID 123749142) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is ethyl 3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methylamino]-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methylamino]-3-(4-methylphenyl)propanoate
PubChem CID123749142
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Nameethyl 3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methylamino]-3-(4-methylphenyl)propanoate
SMILESCCOC(=O)CC(NCc1ccc(OCCn2c(O)ccc2O)c(C)c1)c1ccc(C)cc1
InChIInChI=1S/C26H32N2O5/c1-4-32-26(31)16-22(21-8-5-18(2)6-9-21)27-17-20-7-10-23(19(3)15-20)33-14-13-28-24(29)11-12-25(28)30/h5-12,15,22,27,29-30H,4,13-14,16-17H2,1-3H3
InChIKeyUKFCPQYUXHFQSG-UHFFFAOYSA-N
XLogP4.38
TPSA92.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methylamino]propanoate
CID 123851122
ethyl 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methylamino]propanoate
CID 123756337
ethyl 3-(benzylamino)-3-(4-iodophenyl)propanoate
CID 23067193
3-(4-chlorophenyl)-3-[cyclobutyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]propanoic acid
CID 123661856
ethyl 2-(4-butoxy-3-methylphenyl)acetate
CID 154174708
ethyl (3R)-3-(4-methylphenyl)-3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
CID 7044296
2,6-dimethyl-4-[[1-(4-methylphenyl)propylamino]methyl]phenol
CID 43221263
3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid
CID 123416577
(3R)-3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
CID 123642802
ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-5-[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]pentanoate
CID 158032993
2-bromo-4-[[1-(4-methylphenyl)propylamino]methyl]phenol
CID 60657857
4-[[1-(4-chlorophenyl)propyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 123869285

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methylamino]-3-(4-methylphenyl)propanoate?
The IUPAC name of ethyl 3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methylamino]-3-(4-methylphenyl)propanoate (CID 123749142) is ethyl 3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methylamino]-3-(4-methylphenyl)propanoate.
What is the SMILES notation for ethyl 3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methylamino]-3-(4-methylphenyl)propanoate?
The canonical SMILES for ethyl 3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methylamino]-3-(4-methylphenyl)propanoate is CCOC(=O)CC(NCc1ccc(OCCn2c(O)ccc2O)c(C)c1)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methylamino]-3-(4-methylphenyl)propanoate?
The InChIKey is UKFCPQYUXHFQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-4-32-26(31)16-22(21-8-5-18(2)6-9-21)27-17-20-7-10-23(19(3)15-20)33-14-13-28-24(29)11-12-25(28)30/h5-12,15,22,27,29-30H,4,13-14,16-17H2,1-3H3.
What are the key properties of ethyl 3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methylamino]-3-(4-methylphenyl)propanoate?
ethyl 3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methylamino]-3-(4-methylphenyl)propanoate has a molecular weight of 452.55 g/mol, XLogP of 4.38, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methylamino]-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 123749142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).