methyl 2-[3-methyl-4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenoxy]acetate

C21H26N2O4 — CID 60538721

IUPACmethyl 2-[3-methyl-4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NCC(=O)N(c2ccccc2)C(C)C)c(C)c1
InChIInChI=1S/C21H26N2O4/c1-15(2)23(17-8-6-5-7-9-17)20(24)13-22-19-11-10-18(12-16(19)3)27-14-21(25)26-4/h5-12,15,22H,13-14H2,1-4H3
InChIKeyPEJYTSWPTNWLNK-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.40
Rot. Bonds8

About methyl 2-[3-methyl-4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenoxy]acetate

methyl 2-[3-methyl-4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenoxy]acetate (PubChem CID 60538721) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl 2-[3-methyl-4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-methyl-4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenoxy]acetate
PubChem CID60538721
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Namemethyl 2-[3-methyl-4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NCC(=O)N(c2ccccc2)C(C)C)c(C)c1
InChIInChI=1S/C21H26N2O4/c1-15(2)23(17-8-6-5-7-9-17)20(24)13-22-19-11-10-18(12-16(19)3)27-14-21(25)26-4/h5-12,15,22H,13-14H2,1-4H3
InChIKeyPEJYTSWPTNWLNK-UHFFFAOYSA-N
XLogP3.40
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[(2-anilino-2-oxoethyl)amino]-3-methylphenoxy]acetate
CID 60538614
methyl 2-[4-[[2-(2-acetylanilino)-2-oxoethyl]amino]-3-methylphenoxy]acetate
CID 47064323
methyl 2-[3-methyl-4-[[2-(4-methylanilino)-2-oxoethyl]amino]phenoxy]acetate
CID 60538938
2-naphthalen-2-yloxy-N-phenyl-N-propan-2-ylacetamide
CID 112781691
methyl 2-[3-methyl-4-(pyridin-3-ylmethylamino)phenoxy]acetate
CID 126832263
N-[4-methyl-3-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenyl]propanamide
CID 55894113
methyl 2-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylphenoxy]acetate;hydrochloride
CID 119299831
2-(4-acetamidophenoxy)-N-phenyl-N-propan-2-ylacetamide
CID 7203462
methyl 2-[3-methyl-4-[(9-oxofluorene-2-carbonyl)amino]phenoxy]acetate
CID 55916624
methyl 2-[3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 6420588
methyl 2-[3-methyl-4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylamino]phenoxy]acetate
CID 60538641
methyl 2-[4-[2-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetate
CID 55915988

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-methyl-4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenoxy]acetate?
The IUPAC name of methyl 2-[3-methyl-4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenoxy]acetate (CID 60538721) is methyl 2-[3-methyl-4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-methyl-4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-methyl-4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenoxy]acetate is COC(=O)COc1ccc(NCC(=O)N(c2ccccc2)C(C)C)c(C)c1.
What is the InChIKey of methyl 2-[3-methyl-4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenoxy]acetate?
The InChIKey is PEJYTSWPTNWLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-15(2)23(17-8-6-5-7-9-17)20(24)13-22-19-11-10-18(12-16(19)3)27-14-21(25)26-4/h5-12,15,22H,13-14H2,1-4H3.
What are the key properties of methyl 2-[3-methyl-4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenoxy]acetate?
methyl 2-[3-methyl-4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenoxy]acetate has a molecular weight of 370.45 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-methyl-4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenoxy]acetate is sourced from PubChem (CID 60538721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).