2-[2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]ethoxy]acetic acid

C12H23N3O5 — CID 107224020

IUPAC2-[2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]ethoxy]acetic acid
SMILESO=C(O)COCCNC(=O)N1CCCN(CCO)CC1
InChIInChI=1S/C12H23N3O5/c16-8-7-14-3-1-4-15(6-5-14)12(19)13-2-9-20-10-11(17)18/h16H,1-10H2,(H,13,19)(H,17,18)
InChIKeyLTQVLUJFZJTWJG-UHFFFAOYSA-N
MW289.33 g/mol
LogP-1.20
Rot. Bonds7

About 2-[2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]ethoxy]acetic acid

2-[2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]ethoxy]acetic acid (PubChem CID 107224020) has the molecular formula C12H23N3O5 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]ethoxy]acetic acid
PubChem CID107224020
Molecular FormulaC12H23N3O5
Molecular Weight289.33 g/mol
Exact Mass289.16
IUPAC Name2-[2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]ethoxy]acetic acid
SMILESO=C(O)COCCNC(=O)N1CCCN(CCO)CC1
InChIInChI=1S/C12H23N3O5/c16-8-7-14-3-1-4-15(6-5-14)12(19)13-2-9-20-10-11(17)18/h16H,1-10H2,(H,13,19)(H,17,18)
InChIKeyLTQVLUJFZJTWJG-UHFFFAOYSA-N
XLogP-1.20
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 5-1.20
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-[(4-propylpiperazine-1-carbonyl)amino]ethoxy]acetic acid
CID 79464461
2-[2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]ethoxy]acetic acid
CID 79464404
2-[2-[(4-acetylpiperazine-1-carbonyl)amino]ethoxy]acetic acid
CID 79464466
4-(2-hydroxyethyl)-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 108890532
3-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]piperazin-1-yl]propanoic acid
CID 106239250
2-[2-[(4-cyclopentylpiperazine-1-carbonyl)amino]ethoxy]acetic acid
CID 79463898
2-[2-[(4,4-dimethylazepane-1-carbonyl)amino]ethoxy]acetic acid
CID 79463859
2-[2-[(4-methylpiperidine-1-carbonyl)amino]ethoxy]acetic acid
CID 79457260
2-hydroxy-3-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]-2-methylpropanoic acid
CID 107223998
2-[2-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]ethoxy]acetic acid
CID 114799147
N-[2-(2-amino-2-oxoethoxy)ethyl]piperidine-1-carboxamide
CID 103816389
N-cyclopropyl-4-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide
CID 63309757

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]ethoxy]acetic acid (CID 107224020) is 2-[2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]ethoxy]acetic acid is O=C(O)COCCNC(=O)N1CCCN(CCO)CC1.
What is the InChIKey of 2-[2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]ethoxy]acetic acid?
The InChIKey is LTQVLUJFZJTWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O5/c16-8-7-14-3-1-4-15(6-5-14)12(19)13-2-9-20-10-11(17)18/h16H,1-10H2,(H,13,19)(H,17,18).
What are the key properties of 2-[2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]ethoxy]acetic acid?
2-[2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]ethoxy]acetic acid has a molecular weight of 289.33 g/mol, XLogP of -1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]ethoxy]acetic acid is sourced from PubChem (CID 107224020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).