2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid

C21H25Cl2NO4 — CID 66527254

IUPAC2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid
SMILESCOc1cc(CNC(CC(C)C)C(=O)O)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H25Cl2NO4/c1-13(2)8-18(21(25)26)24-11-14-4-7-19(20(9-14)27-3)28-12-15-5-6-16(22)10-17(15)23/h4-7,9-10,13,18,24H,8,11-12H2,1-3H3,(H,25,26)
InChIKeyUOJCTUCZXVZRBL-UHFFFAOYSA-N
MW426.34 g/mol
LogP5.17
Rot. Bonds10

About 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid

2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid (PubChem CID 66527254) has the molecular formula C21H25Cl2NO4 and a molecular weight of 426.34 g/mol. Its IUPAC name is 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid
PubChem CID66527254
Molecular FormulaC21H25Cl2NO4
Molecular Weight426.34 g/mol
Exact Mass425.12
IUPAC Name2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid
SMILESCOc1cc(CNC(CC(C)C)C(=O)O)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H25Cl2NO4/c1-13(2)8-18(21(25)26)24-11-14-4-7-19(20(9-14)27-3)28-12-15-5-6-16(22)10-17(15)23/h4-7,9-10,13,18,24H,8,11-12H2,1-3H3,(H,25,26)
InChIKeyUOJCTUCZXVZRBL-UHFFFAOYSA-N
XLogP5.17
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.34
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66527153
2-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66529867
(2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 99123787
(2S)-2-[(3-chloro-4-ethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 95003424
2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 81145122
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 4723938
1-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylhydrazine
CID 169386081
2-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 66530968
2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66527914
(2R)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-4-methylpentanoic acid
CID 78975845
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclopropanamine;hydrochloride
CID 17294671
(2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 99124104

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid (CID 66527254) is 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid is COc1cc(CNC(CC(C)C)C(=O)O)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid?
The InChIKey is UOJCTUCZXVZRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2NO4/c1-13(2)8-18(21(25)26)24-11-14-4-7-19(20(9-14)27-3)28-12-15-5-6-16(22)10-17(15)23/h4-7,9-10,13,18,24H,8,11-12H2,1-3H3,(H,25,26).
What are the key properties of 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid?
2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid has a molecular weight of 426.34 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 66527254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).