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

C10H19N3O3 — CID 155126001

IUPAC[2-(1,4-diazepan-1-yl)-2-oxoethyl]-ethylcarbamic acid
SMILESCCN(CC(=O)N1CCCNCC1)C(=O)O
InChIInChI=1S/C10H19N3O3/c1-2-12(10(15)16)8-9(14)13-6-3-4-11-5-7-13/h11H,2-8H2,1H3,(H,15,16)
InChIKeySZJLMBNKCPBCLX-UHFFFAOYSA-N
MW229.28 g/mol
LogP-0.19
Rot. Bonds3

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

[2-(1,4-diazepan-1-yl)-2-oxoethyl]-ethylcarbamic acid (PubChem CID 155126001) has the molecular formula C10H19N3O3 and a molecular weight of 229.28 g/mol. Its IUPAC name is [2-(1,4-diazepan-1-yl)-2-oxoethyl]-ethylcarbamic acid.

Molecular Properties

Compound Name[2-(1,4-diazepan-1-yl)-2-oxoethyl]-ethylcarbamic acid
PubChem CID155126001
Molecular FormulaC10H19N3O3
Molecular Weight229.28 g/mol
Exact Mass229.14
IUPAC Name[2-(1,4-diazepan-1-yl)-2-oxoethyl]-ethylcarbamic acid
SMILESCCN(CC(=O)N1CCCNCC1)C(=O)O
InChIInChI=1S/C10H19N3O3/c1-2-12(10(15)16)8-9(14)13-6-3-4-11-5-7-13/h11H,2-8H2,1H3,(H,15,16)
InChIKeySZJLMBNKCPBCLX-UHFFFAOYSA-N
XLogP-0.19
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-diazepan-1-yl)butan-1-one
CID 10631004
2-(dimethylamino)-1-piperazin-1-ylethanone
CID 16770302
1-(1,4-diazepan-1-yl)-2-[3-(dimethylamino)propyl-methylamino]ethanone
CID 55226180
2-[[2-(1,4-diazepan-1-yl)-2-oxoethyl]-ethylamino]-N-ethylacetamide
CID 54986600
2-[(2-amino-2-oxoethyl)-[2-(1,4-diazepan-1-yl)-2-oxoethyl]amino]acetamide
CID 55157405
1-(1,4-diazepan-1-yl)-2-[propyl(2,2,2-trifluoroethyl)amino]ethanone
CID 55010945
6-(1,4-diazepan-1-yl)-6-oxohexanoic acid
CID 61405469
N-benzyl-N-ethyl-2-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]acetamide
CID 119915195
1-(1,4-diazepan-1-yl)-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethanone
CID 54982396
2-(dimethylamino)-1-piperazin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 172785490
N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)propanamide
CID 43603133
1-(1,4-diazepan-1-yl)-5,5-dimethylhexan-1-one
CID 119418751

Frequently Asked Questions

What is the IUPAC name of [2-(1,4-diazepan-1-yl)-2-oxoethyl]-ethylcarbamic acid?
The IUPAC name of [2-(1,4-diazepan-1-yl)-2-oxoethyl]-ethylcarbamic acid (CID 155126001) is [2-(1,4-diazepan-1-yl)-2-oxoethyl]-ethylcarbamic acid.
What is the SMILES notation for [2-(1,4-diazepan-1-yl)-2-oxoethyl]-ethylcarbamic acid?
The canonical SMILES for [2-(1,4-diazepan-1-yl)-2-oxoethyl]-ethylcarbamic acid is CCN(CC(=O)N1CCCNCC1)C(=O)O.
What is the InChIKey of [2-(1,4-diazepan-1-yl)-2-oxoethyl]-ethylcarbamic acid?
The InChIKey is SZJLMBNKCPBCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O3/c1-2-12(10(15)16)8-9(14)13-6-3-4-11-5-7-13/h11H,2-8H2,1H3,(H,15,16).
What are the key properties of [2-(1,4-diazepan-1-yl)-2-oxoethyl]-ethylcarbamic acid?
[2-(1,4-diazepan-1-yl)-2-oxoethyl]-ethylcarbamic acid has a molecular weight of 229.28 g/mol, XLogP of -0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,4-diazepan-1-yl)-2-oxoethyl]-ethylcarbamic acid is sourced from PubChem (CID 155126001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).