ethyl 3-[[1-hydroxy-1-[4-(methylamino)-3-(methylideneamino)phenyl]ethyl]-pyridin-2-ylamino]propanoate

C20H26N4O3 — CID 123864067

IUPACethyl 3-[[1-hydroxy-1-[4-(methylamino)-3-(methylideneamino)phenyl]ethyl]-pyridin-2-ylamino]propanoate
SMILESC=Nc1cc(C(C)(O)N(CCC(=O)OCC)c2ccccn2)ccc1NC
InChIInChI=1S/C20H26N4O3/c1-5-27-19(25)11-13-24(18-8-6-7-12-23-18)20(2,26)15-9-10-16(21-3)17(14-15)22-4/h6-10,12,14,21,26H,4-5,11,13H2,1-3H3
InChIKeyMVZLBBUXHHCCSQ-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.08
Rot. Bonds9

About ethyl 3-[[1-hydroxy-1-[4-(methylamino)-3-(methylideneamino)phenyl]ethyl]-pyridin-2-ylamino]propanoate

ethyl 3-[[1-hydroxy-1-[4-(methylamino)-3-(methylideneamino)phenyl]ethyl]-pyridin-2-ylamino]propanoate (PubChem CID 123864067) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is ethyl 3-[[1-hydroxy-1-[4-(methylamino)-3-(methylideneamino)phenyl]ethyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[1-hydroxy-1-[4-(methylamino)-3-(methylideneamino)phenyl]ethyl]-pyridin-2-ylamino]propanoate
PubChem CID123864067
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Nameethyl 3-[[1-hydroxy-1-[4-(methylamino)-3-(methylideneamino)phenyl]ethyl]-pyridin-2-ylamino]propanoate
SMILESC=Nc1cc(C(C)(O)N(CCC(=O)OCC)c2ccccn2)ccc1NC
InChIInChI=1S/C20H26N4O3/c1-5-27-19(25)11-13-24(18-8-6-7-12-23-18)20(2,26)15-9-10-16(21-3)17(14-15)22-4/h6-10,12,14,21,26H,4-5,11,13H2,1-3H3
InChIKeyMVZLBBUXHHCCSQ-UHFFFAOYSA-N
XLogP3.08
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[4-(methylamino)-3-nitrosobenzoyl]-pyridin-2-ylamino]propanoate
CID 88954755
ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;hydrochloride
CID 141446901
ethyl 3-[[3-[(2-chloroacetyl)amino]-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate
CID 71494900
ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrobromide
CID 56598198
ethyl 3-[benzoyl(pyridin-2-yl)amino]propanoate
CID 141002175
ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrogen phosphate
CID 71609199
ethyl 3-oxo-3-(N-pyridin-2-ylanilino)propanoate
CID 135020038
ethyl 3-[(2-aminobenzoyl)-pyridin-2-ylamino]propanoate
CID 141002217
ethyl 3-[(3-aminobenzoyl)-pyridin-2-ylamino]propanoate
CID 125300571
ethyl 3-[4-hydrazinyl-3-(methylideneamino)phenyl]-3-oxopropanoate
CID 71003521
5-[3-amino-4-(methylamino)-N-pyridin-2-ylanilino]pentanoic acid
CID 174703078
ethyl 7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanoate
CID 90348233

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-hydroxy-1-[4-(methylamino)-3-(methylideneamino)phenyl]ethyl]-pyridin-2-ylamino]propanoate?
The IUPAC name of ethyl 3-[[1-hydroxy-1-[4-(methylamino)-3-(methylideneamino)phenyl]ethyl]-pyridin-2-ylamino]propanoate (CID 123864067) is ethyl 3-[[1-hydroxy-1-[4-(methylamino)-3-(methylideneamino)phenyl]ethyl]-pyridin-2-ylamino]propanoate.
What is the SMILES notation for ethyl 3-[[1-hydroxy-1-[4-(methylamino)-3-(methylideneamino)phenyl]ethyl]-pyridin-2-ylamino]propanoate?
The canonical SMILES for ethyl 3-[[1-hydroxy-1-[4-(methylamino)-3-(methylideneamino)phenyl]ethyl]-pyridin-2-ylamino]propanoate is C=Nc1cc(C(C)(O)N(CCC(=O)OCC)c2ccccn2)ccc1NC.
What is the InChIKey of ethyl 3-[[1-hydroxy-1-[4-(methylamino)-3-(methylideneamino)phenyl]ethyl]-pyridin-2-ylamino]propanoate?
The InChIKey is MVZLBBUXHHCCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-5-27-19(25)11-13-24(18-8-6-7-12-23-18)20(2,26)15-9-10-16(21-3)17(14-15)22-4/h6-10,12,14,21,26H,4-5,11,13H2,1-3H3.
What are the key properties of ethyl 3-[[1-hydroxy-1-[4-(methylamino)-3-(methylideneamino)phenyl]ethyl]-pyridin-2-ylamino]propanoate?
ethyl 3-[[1-hydroxy-1-[4-(methylamino)-3-(methylideneamino)phenyl]ethyl]-pyridin-2-ylamino]propanoate has a molecular weight of 370.45 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-hydroxy-1-[4-(methylamino)-3-(methylideneamino)phenyl]ethyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 123864067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).