[3-[[3-[[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate

C29H32N2O5 — CID 108929047

IUPAC[3-[[3-[[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2cccc(CNC(=O)COc3ccc(C)cc3C(C)(C)C)c2)c1
InChIInChI=1S/C29H32N2O5/c1-19-12-13-26(25(14-19)29(3,4)5)35-18-27(33)30-17-21-8-6-10-23(15-21)31-28(34)22-9-7-11-24(16-22)36-20(2)32/h6-16H,17-18H2,1-5H3,(H,30,33)(H,31,34)
InChIKeyMAPCBIGBMQAQEG-UHFFFAOYSA-N
MW488.58 g/mol
LogP5.17
Rot. Bonds8

About [3-[[3-[[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate

[3-[[3-[[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate (PubChem CID 108929047) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is [3-[[3-[[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[3-[[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
PubChem CID108929047
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Name[3-[[3-[[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2cccc(CNC(=O)COc3ccc(C)cc3C(C)(C)C)c2)c1
InChIInChI=1S/C29H32N2O5/c1-19-12-13-26(25(14-19)29(3,4)5)35-18-27(33)30-17-21-8-6-10-23(15-21)31-28(34)22-9-7-11-24(16-22)36-20(2)32/h6-16H,17-18H2,1-5H3,(H,30,33)(H,31,34)
InChIKeyMAPCBIGBMQAQEG-UHFFFAOYSA-N
XLogP5.17
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[[3-[[(3-methylbenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929113
[3-[[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929211
[3-[[3-[[3-(4-fluorophenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929247
3-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]-N-phenylbenzamide
CID 46475227
[3-[[3-[[2-(2-ethoxyphenoxy)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929044
N-[3-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]pyridine-3-carboxamide
CID 108925179
[3-[[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928275
[3-[[3-[[2-(4-methylphenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927917
[3-[[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108918282
[3-[[3-[[(4-chlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928977
[3-[[3-(3-phenylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108929114
[3-[[3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929018

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[3-[[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate (CID 108929047) is [3-[[3-[[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[3-[[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[3-[[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)Nc2cccc(CNC(=O)COc3ccc(C)cc3C(C)(C)C)c2)c1.
What is the InChIKey of [3-[[3-[[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is MAPCBIGBMQAQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-19-12-13-26(25(14-19)29(3,4)5)35-18-27(33)30-17-21-8-6-10-23(15-21)31-28(34)22-9-7-11-24(16-22)36-20(2)32/h6-16H,17-18H2,1-5H3,(H,30,33)(H,31,34).
What are the key properties of [3-[[3-[[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate?
[3-[[3-[[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 488.58 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108929047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).