4-[[2-[2-[(1,2-diethylpyrazolidin-4-yl)amino]-2-oxoethyl]-6-(2-methylpropyl)phenoxy]methyl]benzoic acid

C27H37N3O4 — CID 139707221

IUPAC4-[[2-[2-[(1,2-diethylpyrazolidin-4-yl)amino]-2-oxoethyl]-6-(2-methylpropyl)phenoxy]methyl]benzoic acid
SMILESCCN1CC(NC(=O)Cc2cccc(CC(C)C)c2OCc2ccc(C(=O)O)cc2)CN1CC
InChIInChI=1S/C27H37N3O4/c1-5-29-16-24(17-30(29)6-2)28-25(31)15-23-9-7-8-22(14-19(3)4)26(23)34-18-20-10-12-21(13-11-20)27(32)33/h7-13,19,24H,5-6,14-18H2,1-4H3,(H,28,31)(H,32,33)
InChIKeyCOHFRRNHSMJJGZ-UHFFFAOYSA-N
MW467.61 g/mol
LogP3.76
Rot. Bonds11

About 4-[[2-[2-[(1,2-diethylpyrazolidin-4-yl)amino]-2-oxoethyl]-6-(2-methylpropyl)phenoxy]methyl]benzoic acid

4-[[2-[2-[(1,2-diethylpyrazolidin-4-yl)amino]-2-oxoethyl]-6-(2-methylpropyl)phenoxy]methyl]benzoic acid (PubChem CID 139707221) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is 4-[[2-[2-[(1,2-diethylpyrazolidin-4-yl)amino]-2-oxoethyl]-6-(2-methylpropyl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-[(1,2-diethylpyrazolidin-4-yl)amino]-2-oxoethyl]-6-(2-methylpropyl)phenoxy]methyl]benzoic acid
PubChem CID139707221
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Name4-[[2-[2-[(1,2-diethylpyrazolidin-4-yl)amino]-2-oxoethyl]-6-(2-methylpropyl)phenoxy]methyl]benzoic acid
SMILESCCN1CC(NC(=O)Cc2cccc(CC(C)C)c2OCc2ccc(C(=O)O)cc2)CN1CC
InChIInChI=1S/C27H37N3O4/c1-5-29-16-24(17-30(29)6-2)28-25(31)15-23-9-7-8-22(14-19(3)4)26(23)34-18-20-10-12-21(13-11-20)27(32)33/h7-13,19,24H,5-6,14-18H2,1-4H3,(H,28,31)(H,32,33)
InChIKeyCOHFRRNHSMJJGZ-UHFFFAOYSA-N
XLogP3.76
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[2-[(1,2-diethylpyrazolidin-4-yl)amino]-2-oxoethyl]-6-(2-methylpropyl)phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

2-[3-(2-methylpropyl)-2-phenylmethoxyphenyl]acetic acid
CID 18705334
2-[3,4-bis(phenylmethoxy)phenyl]-N-(1,2-diethylpyrazolidin-4-yl)acetamide
CID 139707195
4-[[3-(2-methylpropyl)-2-phenylmethoxyphenyl]methoxy]-1,2-di(propan-2-yl)pyrazolidine
CID 139707211
4-[[(3-methoxy-2-propan-2-yloxyphenyl)methylamino]methyl]benzoic acid
CID 120509415
ethane;4-(phenoxymethyl)benzoic acid;propane
CID 144638943
4-(2-methylbutanoyloxymethyl)benzoic acid
CID 59266761
4-methoxy-3-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17058758
4-[[3-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid
CID 126074224
N-(1-tert-butylazetidin-3-yl)-2-phenylacetamide
CID 164918158
4-[[2-(anilinomethyl)phenoxy]methyl]benzoic acid
CID 126125704
4-[(4-ethylphenoxy)methyl]benzoic acid
CID 585022
4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzoic acid
CID 81389676

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[(1,2-diethylpyrazolidin-4-yl)amino]-2-oxoethyl]-6-(2-methylpropyl)phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[2-[(1,2-diethylpyrazolidin-4-yl)amino]-2-oxoethyl]-6-(2-methylpropyl)phenoxy]methyl]benzoic acid (CID 139707221) is 4-[[2-[2-[(1,2-diethylpyrazolidin-4-yl)amino]-2-oxoethyl]-6-(2-methylpropyl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[2-[(1,2-diethylpyrazolidin-4-yl)amino]-2-oxoethyl]-6-(2-methylpropyl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[2-[(1,2-diethylpyrazolidin-4-yl)amino]-2-oxoethyl]-6-(2-methylpropyl)phenoxy]methyl]benzoic acid is CCN1CC(NC(=O)Cc2cccc(CC(C)C)c2OCc2ccc(C(=O)O)cc2)CN1CC.
What is the InChIKey of 4-[[2-[2-[(1,2-diethylpyrazolidin-4-yl)amino]-2-oxoethyl]-6-(2-methylpropyl)phenoxy]methyl]benzoic acid?
The InChIKey is COHFRRNHSMJJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-5-29-16-24(17-30(29)6-2)28-25(31)15-23-9-7-8-22(14-19(3)4)26(23)34-18-20-10-12-21(13-11-20)27(32)33/h7-13,19,24H,5-6,14-18H2,1-4H3,(H,28,31)(H,32,33).
What are the key properties of 4-[[2-[2-[(1,2-diethylpyrazolidin-4-yl)amino]-2-oxoethyl]-6-(2-methylpropyl)phenoxy]methyl]benzoic acid?
4-[[2-[2-[(1,2-diethylpyrazolidin-4-yl)amino]-2-oxoethyl]-6-(2-methylpropyl)phenoxy]methyl]benzoic acid has a molecular weight of 467.61 g/mol, XLogP of 3.76, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-[(1,2-diethylpyrazolidin-4-yl)amino]-2-oxoethyl]-6-(2-methylpropyl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 139707221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).