2-[2-hydroxyethyl-[(2-morpholin-4-ylethylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]ethanol

C15H27N4O8P — CID 90222664

IUPAC2-[2-hydroxyethyl-[(2-morpholin-4-ylethylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]ethanol
SMILESO=[N+]([O-])c1ccc(COP(=O)(NCCN2CCOCC2)N(CCO)CCO)o1
InChIInChI=1S/C15H27N4O8P/c20-9-5-18(6-10-21)28(24,16-3-4-17-7-11-25-12-8-17)26-13-14-1-2-15(27-14)19(22)23/h1-2,20-21H,3-13H2,(H,16,24)
InChIKeyROUHSJMETCELQJ-UHFFFAOYSA-N
MW422.38 g/mol
LogP0.02
Rot. Bonds13

About 2-[2-hydroxyethyl-[(2-morpholin-4-ylethylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]ethanol

2-[2-hydroxyethyl-[(2-morpholin-4-ylethylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]ethanol (PubChem CID 90222664) has the molecular formula C15H27N4O8P and a molecular weight of 422.38 g/mol. Its IUPAC name is 2-[2-hydroxyethyl-[(2-morpholin-4-ylethylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]ethanol.

Molecular Properties

Compound Name2-[2-hydroxyethyl-[(2-morpholin-4-ylethylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]ethanol
PubChem CID90222664
Molecular FormulaC15H27N4O8P
Molecular Weight422.38 g/mol
Exact Mass422.16
IUPAC Name2-[2-hydroxyethyl-[(2-morpholin-4-ylethylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]ethanol
SMILESO=[N+]([O-])c1ccc(COP(=O)(NCCN2CCOCC2)N(CCO)CCO)o1
InChIInChI=1S/C15H27N4O8P/c20-9-5-18(6-10-21)28(24,16-3-4-17-7-11-25-12-8-17)26-13-14-1-2-15(27-14)19(22)23/h1-2,20-21H,3-13H2,(H,16,24)
InChIKeyROUHSJMETCELQJ-UHFFFAOYSA-N
XLogP0.02
TPSA150.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]ethane-1,2-diamine
CID 58463660
N,N-bis(2-bromoethyl)-[(5-nitrofuran-2-yl)methoxy]phosphonamidic acid
CID 54309944
(2S)-1-[2-hydroxyethyl(2-morpholin-4-ylethyl)amino]-3-(3-nitrophenoxy)propan-2-ol
CID 95789244
2-nitro-5-[[(5-nitrofuran-2-yl)methoxy-propan-2-ylphosphoryl]oxymethyl]furan
CID 129013384
bis[(5-nitrofuran-2-yl)methyl] carbonate
CID 175203098
1-(4-morpholin-4-ylphenyl)-3-(5-nitrofuran-2-yl)propan-1-one
CID 134815876
3-(4-methylpiperazin-1-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
CID 43768210
5-[(4-methyl-2-nitrophenoxy)methyl]-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide
CID 19461255
(4-nitrophenyl) N-(3-morpholin-4-ylpropyl)carbamate
CID 155782764
[4-[(5-nitrofuran-2-yl)methoxy]cyclohexyl]methanol
CID 106825517
N-(4-morpholin-4-ylbutyl)-3-nitrobenzamide
CID 47041854
N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide
CID 3111269

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl-[(2-morpholin-4-ylethylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]ethanol?
The IUPAC name of 2-[2-hydroxyethyl-[(2-morpholin-4-ylethylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]ethanol (CID 90222664) is 2-[2-hydroxyethyl-[(2-morpholin-4-ylethylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]ethanol.
What is the SMILES notation for 2-[2-hydroxyethyl-[(2-morpholin-4-ylethylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]ethanol?
The canonical SMILES for 2-[2-hydroxyethyl-[(2-morpholin-4-ylethylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]ethanol is O=[N+]([O-])c1ccc(COP(=O)(NCCN2CCOCC2)N(CCO)CCO)o1.
What is the InChIKey of 2-[2-hydroxyethyl-[(2-morpholin-4-ylethylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]ethanol?
The InChIKey is ROUHSJMETCELQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N4O8P/c20-9-5-18(6-10-21)28(24,16-3-4-17-7-11-25-12-8-17)26-13-14-1-2-15(27-14)19(22)23/h1-2,20-21H,3-13H2,(H,16,24).
What are the key properties of 2-[2-hydroxyethyl-[(2-morpholin-4-ylethylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]ethanol?
2-[2-hydroxyethyl-[(2-morpholin-4-ylethylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]ethanol has a molecular weight of 422.38 g/mol, XLogP of 0.02, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl-[(2-morpholin-4-ylethylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]ethanol is sourced from PubChem (CID 90222664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).