2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid

C23H30ClNO4 — CID 66531822

IUPAC2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
SMILESCCOc1cc(CNC(CC(C)C)C(=O)O)c(Cl)cc1OCc1cccc(C)c1
InChIInChI=1S/C23H30ClNO4/c1-5-28-21-11-18(13-25-20(23(26)27)9-15(2)3)19(24)12-22(21)29-14-17-8-6-7-16(4)10-17/h6-8,10-12,15,20,25H,5,9,13-14H2,1-4H3,(H,26,27)
InChIKeyFQNBGIKRIWDIGW-UHFFFAOYSA-N
MW419.95 g/mol
LogP5.22
Rot. Bonds11

About 2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid

2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid (PubChem CID 66531822) has the molecular formula C23H30ClNO4 and a molecular weight of 419.95 g/mol. Its IUPAC name is 2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
PubChem CID66531822
Molecular FormulaC23H30ClNO4
Molecular Weight419.95 g/mol
Exact Mass419.19
IUPAC Name2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
SMILESCCOc1cc(CNC(CC(C)C)C(=O)O)c(Cl)cc1OCc1cccc(C)c1
InChIInChI=1S/C23H30ClNO4/c1-5-28-21-11-18(13-25-20(23(26)27)9-15(2)3)19(24)12-22(21)29-14-17-8-6-7-16(4)10-17/h6-8,10-12,15,20,25H,5,9,13-14H2,1-4H3,(H,26,27)
InChIKeyFQNBGIKRIWDIGW-UHFFFAOYSA-N
XLogP5.22
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.95
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66531425
2-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 66530968
N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 66531414
2-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66529867
2-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid
CID 66530734
3,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline
CID 66540707
2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66533665
(2S)-2-[(3-chloro-4-ethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 95003424
2,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline
CID 66540746
4-bromo-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline
CID 66540510
2-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66528776
N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 66538020

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid (CID 66531822) is 2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid is CCOc1cc(CNC(CC(C)C)C(=O)O)c(Cl)cc1OCc1cccc(C)c1.
What is the InChIKey of 2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid?
The InChIKey is FQNBGIKRIWDIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClNO4/c1-5-28-21-11-18(13-25-20(23(26)27)9-15(2)3)19(24)12-22(21)29-14-17-8-6-7-16(4)10-17/h6-8,10-12,15,20,25H,5,9,13-14H2,1-4H3,(H,26,27).
What are the key properties of 2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid?
2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid has a molecular weight of 419.95 g/mol, XLogP of 5.22, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 66531822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).