ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(3-morpholin-4-ylpropyl)amino]acetate;ethyl 6-morpholin-4-ylhexanoate

C29H50BrN5O6 — CID 123924091

IUPACethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(3-morpholin-4-ylpropyl)amino]acetate;ethyl 6-morpholin-4-ylhexanoate
SMILESCCOC(=O)CCCCCN1CCOCC1.CCOC(=O)CN(CCCN1CCOCC1)Cc1cc(Br)cnc1N
InChIInChI=1S/C17H27BrN4O3.C12H23NO3/c1-2-25-16(23)13-22(5-3-4-21-6-8-24-9-7-21)12-14-10-15(18)11-20-17(14)19;1-2-16-12(14)6-4-3-5-7-13-8-10-15-11-9-13/h10-11H,2-9,12-13H2,1H3,(H2,19,20);2-11H2,1H3
InChIKeyACYXFAQWENGNPI-UHFFFAOYSA-N
MW644.65 g/mol
LogP2.96
Rot. Bonds16

About ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(3-morpholin-4-ylpropyl)amino]acetate;ethyl 6-morpholin-4-ylhexanoate

ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(3-morpholin-4-ylpropyl)amino]acetate;ethyl 6-morpholin-4-ylhexanoate (PubChem CID 123924091) has the molecular formula C29H50BrN5O6 and a molecular weight of 644.65 g/mol. Its IUPAC name is ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(3-morpholin-4-ylpropyl)amino]acetate;ethyl 6-morpholin-4-ylhexanoate.

Molecular Properties

Compound Nameethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(3-morpholin-4-ylpropyl)amino]acetate;ethyl 6-morpholin-4-ylhexanoate
PubChem CID123924091
Molecular FormulaC29H50BrN5O6
Molecular Weight644.65 g/mol
Exact Mass643.29
IUPAC Nameethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(3-morpholin-4-ylpropyl)amino]acetate;ethyl 6-morpholin-4-ylhexanoate
SMILESCCOC(=O)CCCCCN1CCOCC1.CCOC(=O)CN(CCCN1CCOCC1)Cc1cc(Br)cnc1N
InChIInChI=1S/C17H27BrN4O3.C12H23NO3/c1-2-25-16(23)13-22(5-3-4-21-6-8-24-9-7-21)12-14-10-15(18)11-20-17(14)19;1-2-16-12(14)6-4-3-5-7-13-8-10-15-11-9-13/h10-11H,2-9,12-13H2,1H3,(H2,19,20);2-11H2,1H3
InChIKeyACYXFAQWENGNPI-UHFFFAOYSA-N
XLogP2.96
TPSA119.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.65
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(3-morpholin-4-ylpropyl)amino]acetate;ethyl 6-morpholin-4-ylhexanoate with MolForge

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Related Compounds

ethyl 7-morpholin-4-ylheptanoate
CID 56691255
ethyl 7-morpholin-4-ylheptanoate;hydrochloride
CID 71385589
N-[(2-amino-5-bromo-3-pyridinyl)methyl]-N-ethylmorpholin-4-amine
CID 91170069
ethyl 2-[5-[[3-morpholin-4-ylpropyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amino]methyl]tetrazol-1-yl]acetate
CID 3200389
ethyl 5-[2-(morpholin-4-ylmethyl)imidazol-1-yl]pentanoate
CID 167876752
5-bromo-N-methyl-N-(3-morpholin-4-ylpropyl)pyridin-2-amine
CID 68556749
2-morpholin-4-ylethyl octanoate
CID 23118480
ethyl 5-(azetidin-1-yl)pentanoate
CID 166535323
ethyl 2-[2-morpholin-4-ylethyl(propan-2-yl)amino]acetate
CID 62027191
ethyl 3-[methyl(3-pyrrolidin-1-ylpropyl)amino]propanoate
CID 62011437
ethyl 5-(1,3,5-dioxazinan-5-yl)pentanoate
CID 11820653
ethyl 3-[(5-bromo-3-methyl-2-pyridinyl)-methylamino]propanoate
CID 79718648

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(3-morpholin-4-ylpropyl)amino]acetate;ethyl 6-morpholin-4-ylhexanoate?
The IUPAC name of ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(3-morpholin-4-ylpropyl)amino]acetate;ethyl 6-morpholin-4-ylhexanoate (CID 123924091) is ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(3-morpholin-4-ylpropyl)amino]acetate;ethyl 6-morpholin-4-ylhexanoate.
What is the SMILES notation for ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(3-morpholin-4-ylpropyl)amino]acetate;ethyl 6-morpholin-4-ylhexanoate?
The canonical SMILES for ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(3-morpholin-4-ylpropyl)amino]acetate;ethyl 6-morpholin-4-ylhexanoate is CCOC(=O)CCCCCN1CCOCC1.CCOC(=O)CN(CCCN1CCOCC1)Cc1cc(Br)cnc1N.
What is the InChIKey of ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(3-morpholin-4-ylpropyl)amino]acetate;ethyl 6-morpholin-4-ylhexanoate?
The InChIKey is ACYXFAQWENGNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN4O3.C12H23NO3/c1-2-25-16(23)13-22(5-3-4-21-6-8-24-9-7-21)12-14-10-15(18)11-20-17(14)19;1-2-16-12(14)6-4-3-5-7-13-8-10-15-11-9-13/h10-11H,2-9,12-13H2,1H3,(H2,19,20);2-11H2,1H3.
What are the key properties of ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(3-morpholin-4-ylpropyl)amino]acetate;ethyl 6-morpholin-4-ylhexanoate?
ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(3-morpholin-4-ylpropyl)amino]acetate;ethyl 6-morpholin-4-ylhexanoate has a molecular weight of 644.65 g/mol, XLogP of 2.96, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methyl-(3-morpholin-4-ylpropyl)amino]acetate;ethyl 6-morpholin-4-ylhexanoate is sourced from PubChem (CID 123924091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).