2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]acetic acid

C10H19N3O3 — CID 62838348

IUPAC2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CN1CCCNCC1
InChIInChI=1S/C10H19N3O3/c1-12(8-10(15)16)9(14)7-13-5-2-3-11-4-6-13/h11H,2-8H2,1H3,(H,15,16)
InChIKeyCUMNYCZGOUPFCA-UHFFFAOYSA-N
MW229.28 g/mol
LogP-1.18
Rot. Bonds4

About 2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]acetic acid

2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]acetic acid (PubChem CID 62838348) has the molecular formula C10H19N3O3 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]acetic acid
PubChem CID62838348
Molecular FormulaC10H19N3O3
Molecular Weight229.28 g/mol
Exact Mass229.14
IUPAC Name2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CN1CCCNCC1
InChIInChI=1S/C10H19N3O3/c1-12(8-10(15)16)9(14)7-13-5-2-3-11-4-6-13/h11H,2-8H2,1H3,(H,15,16)
InChIKeyCUMNYCZGOUPFCA-UHFFFAOYSA-N
XLogP-1.18
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-diazepan-1-yl)-N-(2-hydroxypropyl)-N-methylacetamide
CID 62832566
N-(cyclopropylmethyl)-2-(1,4-diazepan-1-yl)-N-methylacetamide
CID 62839573
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 143227014
ethyl 2-[methyl-(2-piperazin-1-ylacetyl)amino]acetate
CID 54969010
2-[4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 11036131
2-(1,4-diazepan-1-yl)-N-methyl-N-(3-methylbutan-2-yl)acetamide
CID 62839862
2-(1,4-diazepan-1-yl)-N-[(4-ethylphenyl)methyl]-N-methylacetamide
CID 62837368
2-(1,5-diazocan-1-yl)acetic acid
CID 20839708
2-(1,4-diazepan-1-yl)-N,N-di(propan-2-yl)acetamide;hydrochloride
CID 119906169
2-(1,4-diazepan-1-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-propylacetamide
CID 62838345
N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-2-piperazin-1-ylacetamide
CID 43162383
2-(1,4-diazepan-1-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 62837417

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]acetic acid (CID 62838348) is 2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)CN1CCCNCC1.
What is the InChIKey of 2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]acetic acid?
The InChIKey is CUMNYCZGOUPFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O3/c1-12(8-10(15)16)9(14)7-13-5-2-3-11-4-6-13/h11H,2-8H2,1H3,(H,15,16).
What are the key properties of 2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]acetic acid?
2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]acetic acid has a molecular weight of 229.28 g/mol, XLogP of -1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]acetic acid is sourced from PubChem (CID 62838348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).