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

C12H21N3O5 — CID 79464404

IUPAC2-[2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]ethoxy]acetic acid
SMILESCC(=O)N1CCCN(C(=O)NCCOCC(=O)O)CC1
InChIInChI=1S/C12H21N3O5/c1-10(16)14-4-2-5-15(7-6-14)12(19)13-3-8-20-9-11(17)18/h2-9H2,1H3,(H,13,19)(H,17,18)
InChIKeyXIJKJUYDPZVSQC-UHFFFAOYSA-N
MW287.32 g/mol
LogP-0.65
Rot. Bonds5

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

2-[2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]ethoxy]acetic acid (PubChem CID 79464404) has the molecular formula C12H21N3O5 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]ethoxy]acetic acid
PubChem CID79464404
Molecular FormulaC12H21N3O5
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Name2-[2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]ethoxy]acetic acid
SMILESCC(=O)N1CCCN(C(=O)NCCOCC(=O)O)CC1
InChIInChI=1S/C12H21N3O5/c1-10(16)14-4-2-5-15(7-6-14)12(19)13-3-8-20-9-11(17)18/h2-9H2,1H3,(H,13,19)(H,17,18)
InChIKeyXIJKJUYDPZVSQC-UHFFFAOYSA-N
XLogP-0.65
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(4-acetylpiperazine-1-carbonyl)amino]ethoxy]acetic acid
CID 79464466
2-[2-[(4,4-dimethylazepane-1-carbonyl)amino]ethoxy]acetic acid
CID 79463859
2-[2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]ethoxy]acetic acid
CID 107224020
2-[2-[(4-propylpiperazine-1-carbonyl)amino]ethoxy]acetic acid
CID 79464461
2-[2-[(4-methylpiperidine-1-carbonyl)amino]ethoxy]acetic acid
CID 79457260
2-[2-[(4-cyclopentylpiperazine-1-carbonyl)amino]ethoxy]acetic acid
CID 79463898
2-[2-[(1-acetylpiperidine-3-carbonyl)amino]ethoxy]acetic acid
CID 79457879
2-[2-[(4-propylpiperidine-1-carbonyl)amino]ethoxy]acetic acid
CID 79462965
N-[2-(2-amino-2-oxoethoxy)ethyl]piperidine-1-carboxamide
CID 103816389
2-[2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]ethoxy]acetic acid
CID 106315939
2-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]acetic acid
CID 55004213
2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethoxy]acetic acid
CID 114411797

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]ethoxy]acetic acid (CID 79464404) is 2-[2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]ethoxy]acetic acid is CC(=O)N1CCCN(C(=O)NCCOCC(=O)O)CC1.
What is the InChIKey of 2-[2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]ethoxy]acetic acid?
The InChIKey is XIJKJUYDPZVSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5/c1-10(16)14-4-2-5-15(7-6-14)12(19)13-3-8-20-9-11(17)18/h2-9H2,1H3,(H,13,19)(H,17,18).
What are the key properties of 2-[2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]ethoxy]acetic acid?
2-[2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]ethoxy]acetic acid has a molecular weight of 287.32 g/mol, XLogP of -0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]ethoxy]acetic acid is sourced from PubChem (CID 79464404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).