2-[4-[2-(ethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]acetic acid

C11H21N3O3 — CID 55119243

IUPAC2-[4-[2-(ethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]acetic acid
SMILESCCNC(=O)CN1CCCN(CC(=O)O)CC1
InChIInChI=1S/C11H21N3O3/c1-2-12-10(15)8-13-4-3-5-14(7-6-13)9-11(16)17/h2-9H2,1H3,(H,12,15)(H,16,17)
InChIKeyJSJFUOGOKUXPAQ-UHFFFAOYSA-N
MW243.31 g/mol
LogP-0.79
Rot. Bonds5

About 2-[4-[2-(ethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[2-(ethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 55119243) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-[4-[2-(ethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(ethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID55119243
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC Name2-[4-[2-(ethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]acetic acid
SMILESCCNC(=O)CN1CCCN(CC(=O)O)CC1
InChIInChI=1S/C11H21N3O3/c1-2-12-10(15)8-13-4-3-5-14(7-6-13)9-11(16)17/h2-9H2,1H3,(H,12,15)(H,16,17)
InChIKeyJSJFUOGOKUXPAQ-UHFFFAOYSA-N
XLogP-0.79
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 129266397
ethane;N-ethyl-2-pyrrolidin-1-ylacetamide
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CID 167457689
N-ethyl-2-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]piperazin-1-yl]acetamide
CID 36892657
2-[4,7-bis(carboxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 19838418
N-ethyl-2-(4-methylsulfonylpiperazin-1-yl)acetamide
CID 27128586
1-[2-(ethylamino)-2-oxoethyl]piperidine-4-carboxylic acid
CID 39243400
2-[4-(3-aminobutanoyl)-1,4-diazepan-1-yl]-N-ethylacetamide
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2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(6-pyrrolidin-1-ylhexylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 167457655
2-[4,7-bis(carboxymethyl)-10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118499456
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2,2-bis[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]propyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tetrakis(gadolinium(3+))
CID 175101202

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(ethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-(ethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]acetic acid (CID 55119243) is 2-[4-[2-(ethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(ethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(ethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]acetic acid is CCNC(=O)CN1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[2-(ethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is JSJFUOGOKUXPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3/c1-2-12-10(15)8-13-4-3-5-14(7-6-13)9-11(16)17/h2-9H2,1H3,(H,12,15)(H,16,17).
What are the key properties of 2-[4-[2-(ethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[2-(ethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 243.31 g/mol, XLogP of -0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(ethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 55119243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).