4-[3-methoxy-2,5-dimethyl-4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid

C21H28N2O4 — CID 91552613

IUPAC4-[3-methoxy-2,5-dimethyl-4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid
SMILESCOc1c(C)c(CCCC(=O)O)cc(C)c1OCCCNc1ccccn1
InChIInChI=1S/C21H28N2O4/c1-15-14-17(8-6-10-19(24)25)16(2)21(26-3)20(15)27-13-7-12-23-18-9-4-5-11-22-18/h4-5,9,11,14H,6-8,10,12-13H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyVSYBZPGRUSPHNH-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.00
Rot. Bonds11

About 4-[3-methoxy-2,5-dimethyl-4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid

4-[3-methoxy-2,5-dimethyl-4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid (PubChem CID 91552613) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 4-[3-methoxy-2,5-dimethyl-4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-methoxy-2,5-dimethyl-4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid
PubChem CID91552613
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name4-[3-methoxy-2,5-dimethyl-4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid
SMILESCOc1c(C)c(CCCC(=O)O)cc(C)c1OCCCNc1ccccn1
InChIInChI=1S/C21H28N2O4/c1-15-14-17(8-6-10-19(24)25)16(2)21(26-3)20(15)27-13-7-12-23-18-9-4-5-11-22-18/h4-5,9,11,14H,6-8,10,12-13H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyVSYBZPGRUSPHNH-UHFFFAOYSA-N
XLogP4.00
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.00
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

4-(3,4-dimethoxy-2,5-dimethylphenyl)butanoic acid
CID 117383909
5-(pyridin-2-ylamino)pentanoic acid
CID 18518151
3-[5-[3-(pyridin-2-ylamino)propoxy]-1H-indol-2-yl]propanoic acid
CID 22570254
azane;3-[5-[3-(pyridin-2-ylamino)propoxy]-1H-indol-2-yl]propanoic acid
CID 66819216
4-[3-methoxy-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3-methylbutanoic acid
CID 142119863
2-(pyridin-2-ylamino)ethyl hydrogen carbonate
CID 91086886
(3S)-4-methoxy-4-oxo-3-[3-(pyridin-2-ylamino)propanoylamino]butanoic acid
CID 166386107
N-(2-methoxyethyl)-3-(pyridin-2-ylamino)propanamide
CID 47371043
N-(3-butoxypropyl)pyridin-2-amine
CID 115569614
6-[(4-methyl-2-pyridinyl)amino]hexanoic acid
CID 18518012
N,N'-dipyridin-2-ylnonane-1,9-diamine
CID 86213861
3-(4-bromo-3-methoxy-2,5-dimethylphenyl)propanoic acid
CID 84814001

Frequently Asked Questions

What is the IUPAC name of 4-[3-methoxy-2,5-dimethyl-4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid?
The IUPAC name of 4-[3-methoxy-2,5-dimethyl-4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid (CID 91552613) is 4-[3-methoxy-2,5-dimethyl-4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid.
What is the SMILES notation for 4-[3-methoxy-2,5-dimethyl-4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid?
The canonical SMILES for 4-[3-methoxy-2,5-dimethyl-4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid is COc1c(C)c(CCCC(=O)O)cc(C)c1OCCCNc1ccccn1.
What is the InChIKey of 4-[3-methoxy-2,5-dimethyl-4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid?
The InChIKey is VSYBZPGRUSPHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-15-14-17(8-6-10-19(24)25)16(2)21(26-3)20(15)27-13-7-12-23-18-9-4-5-11-22-18/h4-5,9,11,14H,6-8,10,12-13H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 4-[3-methoxy-2,5-dimethyl-4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid?
4-[3-methoxy-2,5-dimethyl-4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid has a molecular weight of 372.47 g/mol, XLogP of 4.00, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methoxy-2,5-dimethyl-4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid is sourced from PubChem (CID 91552613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).