4-[3-methoxy-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3-methylbutanoic acid

C20H26N2O4 — CID 142119863

IUPAC4-[3-methoxy-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3-methylbutanoic acid
SMILESCOc1cc(CC(C)CC(=O)O)ccc1OCCCNc1ccccn1
InChIInChI=1S/C20H26N2O4/c1-15(13-20(23)24)12-16-7-8-17(18(14-16)25-2)26-11-5-10-22-19-6-3-4-9-21-19/h3-4,6-9,14-15H,5,10-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyNHWYLADLFATZSX-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.62
Rot. Bonds11

About 4-[3-methoxy-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3-methylbutanoic acid

4-[3-methoxy-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3-methylbutanoic acid (PubChem CID 142119863) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 4-[3-methoxy-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[3-methoxy-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3-methylbutanoic acid
PubChem CID142119863
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name4-[3-methoxy-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3-methylbutanoic acid
SMILESCOc1cc(CC(C)CC(=O)O)ccc1OCCCNc1ccccn1
InChIInChI=1S/C20H26N2O4/c1-15(13-20(23)24)12-16-7-8-17(18(14-16)25-2)26-11-5-10-22-19-6-3-4-9-21-19/h3-4,6-9,14-15H,5,10-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyNHWYLADLFATZSX-UHFFFAOYSA-N
XLogP3.62
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-amino-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid
CID 122522413
3-naphthalen-2-yl-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid
CID 142045132
3-methyl-4-(pyridin-2-ylamino)butanoic acid
CID 115219759
4-[3-isocyano-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoic acid
CID 22978405
(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid
CID 146685219
3-(4-fluorophenyl)-4-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]butanoic acid
CID 139943222
(3S)-4-methoxy-4-oxo-3-[3-(pyridin-2-ylamino)propanoylamino]butanoic acid
CID 166386107
5-(pyridin-2-ylamino)pentanoic acid
CID 18518151
1-[1-(2,4-dimethoxyphenyl)ethyl]-3-[2-(pyridin-2-ylamino)ethyl]urea
CID 51083709
5-(3,4-dipropoxyphenyl)-4-methylpentan-2-one
CID 83931996
4-(6-methoxynaphthalen-2-yl)-3-methylbutanoic acid
CID 116926814
4-(3-methoxy-4-propoxyphenyl)-3-methylbutanethioamide
CID 83938481

Frequently Asked Questions

What is the IUPAC name of 4-[3-methoxy-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3-methylbutanoic acid?
The IUPAC name of 4-[3-methoxy-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3-methylbutanoic acid (CID 142119863) is 4-[3-methoxy-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 4-[3-methoxy-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3-methylbutanoic acid?
The canonical SMILES for 4-[3-methoxy-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3-methylbutanoic acid is COc1cc(CC(C)CC(=O)O)ccc1OCCCNc1ccccn1.
What is the InChIKey of 4-[3-methoxy-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3-methylbutanoic acid?
The InChIKey is NHWYLADLFATZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-15(13-20(23)24)12-16-7-8-17(18(14-16)25-2)26-11-5-10-22-19-6-3-4-9-21-19/h3-4,6-9,14-15H,5,10-13H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 4-[3-methoxy-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3-methylbutanoic acid?
4-[3-methoxy-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3-methylbutanoic acid has a molecular weight of 358.44 g/mol, XLogP of 3.62, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methoxy-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 142119863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).