2-[4-[3-(2-methoxyethoxy)propyl]-1,4-diazepan-1-yl]acetic acid

C13H26N2O4 — CID 103410865

IUPAC2-[4-[3-(2-methoxyethoxy)propyl]-1,4-diazepan-1-yl]acetic acid
SMILESCOCCOCCCN1CCCN(CC(=O)O)CC1
InChIInChI=1S/C13H26N2O4/c1-18-10-11-19-9-3-6-14-4-2-5-15(8-7-14)12-13(16)17/h2-12H2,1H3,(H,16,17)
InChIKeyUSCNAYRFAZNNLM-UHFFFAOYSA-N
MW274.36 g/mol
LogP0.13
Rot. Bonds9

About 2-[4-[3-(2-methoxyethoxy)propyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[3-(2-methoxyethoxy)propyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 103410865) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-[4-[3-(2-methoxyethoxy)propyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(2-methoxyethoxy)propyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID103410865
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Name2-[4-[3-(2-methoxyethoxy)propyl]-1,4-diazepan-1-yl]acetic acid
SMILESCOCCOCCCN1CCCN(CC(=O)O)CC1
InChIInChI=1S/C13H26N2O4/c1-18-10-11-19-9-3-6-14-4-2-5-15(8-7-14)12-13(16)17/h2-12H2,1H3,(H,16,17)
InChIKeyUSCNAYRFAZNNLM-UHFFFAOYSA-N
XLogP0.13
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]acetic acid
CID 104564764
2-[4-[3-(2-methoxyethoxy)propyl]-1,4-diazepan-1-yl]ethanamine
CID 103409181
2-(4-butyl-1,4-diazepan-1-yl)acetic acid
CID 62825221
3-[3-(azetidin-1-yl)propoxy]propanoic acid
CID 166535347
2-[4,7-bis(carboxymethyl)-10-[2-(2-hydroxyethoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 19438545
1-[4-(3-methoxypropyl)piperazin-1-yl]propan-2-one
CID 153411883
2-methoxyacetic acid;1-(3-methoxypropyl)piperidine
CID 174749833
2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepan-1-yl]acetic acid
CID 112590598
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
1-[3-(2-methoxyethoxy)propyl]-4-methylazepan-4-ol
CID 107408407
2-[4-[4-(methylamino)-4-oxobutyl]-1,4-diazepan-1-yl]acetic acid
CID 63892098
4-chloro-1-[3-(2-methoxyethoxy)propyl]piperidine
CID 103412995

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-methoxyethoxy)propyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-(2-methoxyethoxy)propyl]-1,4-diazepan-1-yl]acetic acid (CID 103410865) is 2-[4-[3-(2-methoxyethoxy)propyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(2-methoxyethoxy)propyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(2-methoxyethoxy)propyl]-1,4-diazepan-1-yl]acetic acid is COCCOCCCN1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[3-(2-methoxyethoxy)propyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is USCNAYRFAZNNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4/c1-18-10-11-19-9-3-6-14-4-2-5-15(8-7-14)12-13(16)17/h2-12H2,1H3,(H,16,17).
What are the key properties of 2-[4-[3-(2-methoxyethoxy)propyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[3-(2-methoxyethoxy)propyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 274.36 g/mol, XLogP of 0.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-methoxyethoxy)propyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 103410865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).