3-[2-(2-azidoethoxy)ethoxy]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide

C15H21N5O6 — CID 156697499

IUPAC3-[2-(2-azidoethoxy)ethoxy]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide
SMILES[N-]=[N+]=NCCOCCOCCC(=O)NCc1ccc(CO)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N5O6/c16-19-18-4-6-26-8-7-25-5-3-15(22)17-10-12-1-2-13(11-21)14(9-12)20(23)24/h1-2,9,21H,3-8,10-11H2,(H,17,22)
InChIKeyPFTDSVUDNKXUAX-UHFFFAOYSA-N
MW367.36 g/mol
LogP1.44
Rot. Bonds13

About 3-[2-(2-azidoethoxy)ethoxy]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide

3-[2-(2-azidoethoxy)ethoxy]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide (PubChem CID 156697499) has the molecular formula C15H21N5O6 and a molecular weight of 367.36 g/mol. Its IUPAC name is 3-[2-(2-azidoethoxy)ethoxy]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide.

Molecular Properties

Compound Name3-[2-(2-azidoethoxy)ethoxy]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide
PubChem CID156697499
Molecular FormulaC15H21N5O6
Molecular Weight367.36 g/mol
Exact Mass367.15
IUPAC Name3-[2-(2-azidoethoxy)ethoxy]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide
SMILES[N-]=[N+]=NCCOCCOCCC(=O)NCc1ccc(CO)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N5O6/c16-19-18-4-6-26-8-7-25-5-3-15(22)17-10-12-1-2-13(11-21)14(9-12)20(23)24/h1-2,9,21H,3-8,10-11H2,(H,17,22)
InChIKeyPFTDSVUDNKXUAX-UHFFFAOYSA-N
XLogP1.44
TPSA159.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-5-oxopentanoate;hydrochloride
CID 175492877
3-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]propanamide
CID 126480434
3-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]propanamide
CID 146026168
N-(3-azidopropyl)-4-(hydroxymethyl)-3-nitrobenzamide
CID 163303602
2-[2-[4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-4-oxobutanoyl]oxyethyl]butanedioic acid
CID 175103420
1,3,2-dioxazolidin-2-yl 3-[[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-3-oxopropyl]disulfanyl]propanoate
CID 175492901
3-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide
CID 156697513
7-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-1-iodoheptan-2-one
CID 156697446
3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-(2,2-dimethylpropyl)propanamide
CID 168855341
tris[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-hydroxyphosphanium
CID 170560241
N-(2-azidoethyl)-2-(2-nitrophenyl)acetamide
CID 61342315
5-azido-N-[5-[[4-(hydroxymethyl)-3-nitrophenyl]methoxy]-2,2-bis(sulfanyl)pentyl]-2-nitrobenzamide
CID 175104849

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-azidoethoxy)ethoxy]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide?
The IUPAC name of 3-[2-(2-azidoethoxy)ethoxy]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide (CID 156697499) is 3-[2-(2-azidoethoxy)ethoxy]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide.
What is the SMILES notation for 3-[2-(2-azidoethoxy)ethoxy]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide?
The canonical SMILES for 3-[2-(2-azidoethoxy)ethoxy]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide is [N-]=[N+]=NCCOCCOCCC(=O)NCc1ccc(CO)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[2-(2-azidoethoxy)ethoxy]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide?
The InChIKey is PFTDSVUDNKXUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O6/c16-19-18-4-6-26-8-7-25-5-3-15(22)17-10-12-1-2-13(11-21)14(9-12)20(23)24/h1-2,9,21H,3-8,10-11H2,(H,17,22).
What are the key properties of 3-[2-(2-azidoethoxy)ethoxy]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide?
3-[2-(2-azidoethoxy)ethoxy]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide has a molecular weight of 367.36 g/mol, XLogP of 1.44, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-azidoethoxy)ethoxy]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide is sourced from PubChem (CID 156697499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).