2-[2-[[2-(1,4-diazepan-1-yl)acetyl]amino]ethoxy]acetic acid

C11H21N3O4 — CID 79456856

IUPAC2-[2-[[2-(1,4-diazepan-1-yl)acetyl]amino]ethoxy]acetic acid
SMILESO=C(O)COCCNC(=O)CN1CCCNCC1
InChIInChI=1S/C11H21N3O4/c15-10(13-4-7-18-9-11(16)17)8-14-5-1-2-12-3-6-14/h12H,1-9H2,(H,13,15)(H,16,17)
InChIKeyNZABBOOLOSGKAV-UHFFFAOYSA-N
MW259.31 g/mol
LogP-1.50
Rot. Bonds7

About 2-[2-[[2-(1,4-diazepan-1-yl)acetyl]amino]ethoxy]acetic acid

2-[2-[[2-(1,4-diazepan-1-yl)acetyl]amino]ethoxy]acetic acid (PubChem CID 79456856) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[2-[[2-(1,4-diazepan-1-yl)acetyl]amino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(1,4-diazepan-1-yl)acetyl]amino]ethoxy]acetic acid
PubChem CID79456856
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Name2-[2-[[2-(1,4-diazepan-1-yl)acetyl]amino]ethoxy]acetic acid
SMILESO=C(O)COCCNC(=O)CN1CCCNCC1
InChIInChI=1S/C11H21N3O4/c15-10(13-4-7-18-9-11(16)17)8-14-5-1-2-12-3-6-14/h12H,1-9H2,(H,13,15)(H,16,17)
InChIKeyNZABBOOLOSGKAV-UHFFFAOYSA-N
XLogP-1.50
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-piperazin-1-ylacetyl)amino]ethoxy]acetic acid
CID 79457584
2-(1,4-diazepan-1-yl)-N-(3-propoxypropyl)acetamide
CID 82939966
methyl 3-[[2-(1,4-diazepan-1-yl)acetyl]amino]propanoate
CID 62837481
2-(1,4-diazepan-1-yl)-N-[2-(diethylamino)ethyl]acetamide
CID 54773681
2-(1,4-diazepan-1-yl)-N-(5-hydroxypentyl)acetamide
CID 107317788
N-[2-[[2-(1,4-diazepan-1-yl)acetyl]amino]ethyl]-2-methylpropanamide
CID 62839250
2-(1,4-diazepan-1-yl)-N-(3-hydroxy-4-methoxybutyl)acetamide
CID 106247485
2-[4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 11036131
2-(1,4-diazepan-1-yl)-N-(2-methylsulfonylethyl)acetamide
CID 62837051
5-[[2-(1,4-diazepan-1-yl)acetyl]amino]pentanamide
CID 106235926
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 143227014
2-(1,4-diazepan-1-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 54773686

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(1,4-diazepan-1-yl)acetyl]amino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[[2-(1,4-diazepan-1-yl)acetyl]amino]ethoxy]acetic acid (CID 79456856) is 2-[2-[[2-(1,4-diazepan-1-yl)acetyl]amino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[[2-(1,4-diazepan-1-yl)acetyl]amino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[[2-(1,4-diazepan-1-yl)acetyl]amino]ethoxy]acetic acid is O=C(O)COCCNC(=O)CN1CCCNCC1.
What is the InChIKey of 2-[2-[[2-(1,4-diazepan-1-yl)acetyl]amino]ethoxy]acetic acid?
The InChIKey is NZABBOOLOSGKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4/c15-10(13-4-7-18-9-11(16)17)8-14-5-1-2-12-3-6-14/h12H,1-9H2,(H,13,15)(H,16,17).
What are the key properties of 2-[2-[[2-(1,4-diazepan-1-yl)acetyl]amino]ethoxy]acetic acid?
2-[2-[[2-(1,4-diazepan-1-yl)acetyl]amino]ethoxy]acetic acid has a molecular weight of 259.31 g/mol, XLogP of -1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(1,4-diazepan-1-yl)acetyl]amino]ethoxy]acetic acid is sourced from PubChem (CID 79456856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).