2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylpentanoic acid

C23H30N2O5 — CID 66527914

IUPAC2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylpentanoic acid
SMILESCOc1cc(CNC(CC(C)C)C(=O)O)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C23H30N2O5/c1-15(2)11-19(23(27)28)24-13-17-7-10-20(21(12-17)29-4)30-14-22(26)25-18-8-5-16(3)6-9-18/h5-10,12,15,19,24H,11,13-14H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyLGLOCNXMQRDAOY-UHFFFAOYSA-N
MW414.50 g/mol
LogP3.61
Rot. Bonds11

About 2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylpentanoic acid

2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylpentanoic acid (PubChem CID 66527914) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is 2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylpentanoic acid
PubChem CID66527914
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylpentanoic acid
SMILESCOc1cc(CNC(CC(C)C)C(=O)O)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C23H30N2O5/c1-15(2)11-19(23(27)28)24-13-17-7-10-20(21(12-17)29-4)30-14-22(26)25-18-8-5-16(3)6-9-18/h5-10,12,15,19,24H,11,13-14H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyLGLOCNXMQRDAOY-UHFFFAOYSA-N
XLogP3.61
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 17210725
2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]acetic acid
CID 66527897
2-[4-[(4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66525784
2-[4-[(4-ethoxyanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 5187381
2-[4-[[[(2S)-butan-2-yl]amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 51993011
2-[4-[(cyclopentylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 17213450
2-[2-methoxy-4-[(pentylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 17213470
2-[[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid
CID 66528291
2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66527254
2-[4-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 17213536
2-[2-methoxy-4-(methylaminomethyl)phenoxy]-N-phenylacetamide
CID 2982194
2-[2-methoxy-4-[(thiophen-2-ylmethylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 17213460

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylpentanoic acid (CID 66527914) is 2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylpentanoic acid is COc1cc(CNC(CC(C)C)C(=O)O)ccc1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylpentanoic acid?
The InChIKey is LGLOCNXMQRDAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-15(2)11-19(23(27)28)24-13-17-7-10-20(21(12-17)29-4)30-14-22(26)25-18-8-5-16(3)6-9-18/h5-10,12,15,19,24H,11,13-14H2,1-4H3,(H,25,26)(H,27,28).
What are the key properties of 2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylpentanoic acid?
2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylpentanoic acid has a molecular weight of 414.50 g/mol, XLogP of 3.61, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 66527914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).