methyl 3-[4-[3-(6-amino-2-pyridinyl)propoxy]phenyl]-2-(methylamino)propanoate

C19H25N3O3 — CID 59972762

IUPACmethyl 3-[4-[3-(6-amino-2-pyridinyl)propoxy]phenyl]-2-(methylamino)propanoate
SMILESCNC(Cc1ccc(OCCCc2cccc(N)n2)cc1)C(=O)OC
InChIInChI=1S/C19H25N3O3/c1-21-17(19(23)24-2)13-14-8-10-16(11-9-14)25-12-4-6-15-5-3-7-18(20)22-15/h3,5,7-11,17,21H,4,6,12-13H2,1-2H3,(H2,20,22)
InChIKeyVDLPXPKSLFFOQX-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.98
Rot. Bonds9

About methyl 3-[4-[3-(6-amino-2-pyridinyl)propoxy]phenyl]-2-(methylamino)propanoate

methyl 3-[4-[3-(6-amino-2-pyridinyl)propoxy]phenyl]-2-(methylamino)propanoate (PubChem CID 59972762) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is methyl 3-[4-[3-(6-amino-2-pyridinyl)propoxy]phenyl]-2-(methylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-(6-amino-2-pyridinyl)propoxy]phenyl]-2-(methylamino)propanoate
PubChem CID59972762
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Namemethyl 3-[4-[3-(6-amino-2-pyridinyl)propoxy]phenyl]-2-(methylamino)propanoate
SMILESCNC(Cc1ccc(OCCCc2cccc(N)n2)cc1)C(=O)OC
InChIInChI=1S/C19H25N3O3/c1-21-17(19(23)24-2)13-14-8-10-16(11-9-14)25-12-4-6-15-5-3-7-18(20)22-15/h3,5,7-11,17,21H,4,6,12-13H2,1-2H3,(H2,20,22)
InChIKeyVDLPXPKSLFFOQX-UHFFFAOYSA-N
XLogP1.98
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-3-(4-methoxyphenyl)-2-(methylamino)propanoate
CID 10889521
methyl (2S)-2-(hydroxyamino)-3-(4-methoxyphenyl)propanoate
CID 10955237
acetic acid;4-[2-(6-amino-2-pyridinyl)ethoxy]benzoic acid
CID 70106532
3-(4-methoxyphenyl)-2-(methylamino)propanamide
CID 19003692
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
methyl 4-[4-(hydroxymethyl)phenoxy]-2-(methylamino)butanoate
CID 63041495
methyl 3-(4-butoxyphenyl)-2-formamidopropanoate
CID 90060303
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(methylamino)ethoxy]phenyl]propanoate
CID 68909362
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
methyl (2R)-2-(methylamino)-4-phenoxybutanoate
CID 165124826
(3R)-4-(4-butoxyphenyl)-3-hydrazinylbutan-2-one
CID 71196039
methyl (2S)-3-[4-(3-aminooxypropoxy)phenyl]-2-methylpropanoate
CID 59873641

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-(6-amino-2-pyridinyl)propoxy]phenyl]-2-(methylamino)propanoate?
The IUPAC name of methyl 3-[4-[3-(6-amino-2-pyridinyl)propoxy]phenyl]-2-(methylamino)propanoate (CID 59972762) is methyl 3-[4-[3-(6-amino-2-pyridinyl)propoxy]phenyl]-2-(methylamino)propanoate.
What is the SMILES notation for methyl 3-[4-[3-(6-amino-2-pyridinyl)propoxy]phenyl]-2-(methylamino)propanoate?
The canonical SMILES for methyl 3-[4-[3-(6-amino-2-pyridinyl)propoxy]phenyl]-2-(methylamino)propanoate is CNC(Cc1ccc(OCCCc2cccc(N)n2)cc1)C(=O)OC.
What is the InChIKey of methyl 3-[4-[3-(6-amino-2-pyridinyl)propoxy]phenyl]-2-(methylamino)propanoate?
The InChIKey is VDLPXPKSLFFOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-21-17(19(23)24-2)13-14-8-10-16(11-9-14)25-12-4-6-15-5-3-7-18(20)22-15/h3,5,7-11,17,21H,4,6,12-13H2,1-2H3,(H2,20,22).
What are the key properties of methyl 3-[4-[3-(6-amino-2-pyridinyl)propoxy]phenyl]-2-(methylamino)propanoate?
methyl 3-[4-[3-(6-amino-2-pyridinyl)propoxy]phenyl]-2-(methylamino)propanoate has a molecular weight of 343.43 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-(6-amino-2-pyridinyl)propoxy]phenyl]-2-(methylamino)propanoate is sourced from PubChem (CID 59972762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).