2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepan-1-yl]acetic acid

C13H26N2O3 — CID 112590598

IUPAC2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepan-1-yl]acetic acid
SMILESCC(C)(C)OCCN1CCCN(CC(=O)O)CC1
InChIInChI=1S/C13H26N2O3/c1-13(2,3)18-10-9-14-5-4-6-15(8-7-14)11-12(16)17/h4-11H2,1-3H3,(H,16,17)
InChIKeyUNVQIUXUXOAAEN-UHFFFAOYSA-N
MW258.36 g/mol
LogP0.89
Rot. Bonds5

About 2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 112590598) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID112590598
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepan-1-yl]acetic acid
SMILESCC(C)(C)OCCN1CCCN(CC(=O)O)CC1
InChIInChI=1S/C13H26N2O3/c1-13(2,3)18-10-9-14-5-4-6-15(8-7-14)11-12(16)17/h4-11H2,1-3H3,(H,16,17)
InChIKeyUNVQIUXUXOAAEN-UHFFFAOYSA-N
XLogP0.89
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,2-dimethylpropyl)-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]acetamide
CID 134335523
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-(4-butyl-1,4-diazepan-1-yl)acetic acid
CID 62825221
2-[4-[3-(2-methoxyethoxy)propyl]-1,4-diazepan-1-yl]acetic acid
CID 103410865
2-[4,7-bis(2-hydroperoxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 22943955
2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]acetic acid
CID 104564764
2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]oxyacetic acid
CID 112590618
2-[4,11-bis(carboxymethyl)-8-(2,2-dimethylbutyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 166898539
2-[4-ethyl-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 54082006
3-[4,10-bis(carboxymethyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 123320682
2-[4-(carboxymethyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 69321480
1-[4-[(2-methylpropan-2-yl)oxy]butyl]pyrrolidine
CID 89027797

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepan-1-yl]acetic acid (CID 112590598) is 2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepan-1-yl]acetic acid is CC(C)(C)OCCN1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is UNVQIUXUXOAAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-13(2,3)18-10-9-14-5-4-6-15(8-7-14)11-12(16)17/h4-11H2,1-3H3,(H,16,17).
What are the key properties of 2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 258.36 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 112590598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).