1-(dimethylamino)propan-2-yl 2-(1,4-diazepan-1-yl)acetate

C12H25N3O2 — CID 112741380

IUPAC1-(dimethylamino)propan-2-yl 2-(1,4-diazepan-1-yl)acetate
SMILESCC(CN(C)C)OC(=O)CN1CCCNCC1
InChIInChI=1S/C12H25N3O2/c1-11(9-14(2)3)17-12(16)10-15-7-4-5-13-6-8-15/h11,13H,4-10H2,1-3H3
InChIKeyNJJZZSVJTACOOO-UHFFFAOYSA-N
MW243.35 g/mol
LogP-0.22
Rot. Bonds5

About 1-(dimethylamino)propan-2-yl 2-(1,4-diazepan-1-yl)acetate

1-(dimethylamino)propan-2-yl 2-(1,4-diazepan-1-yl)acetate (PubChem CID 112741380) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-(dimethylamino)propan-2-yl 2-(1,4-diazepan-1-yl)acetate.

Molecular Properties

Compound Name1-(dimethylamino)propan-2-yl 2-(1,4-diazepan-1-yl)acetate
PubChem CID112741380
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Name1-(dimethylamino)propan-2-yl 2-(1,4-diazepan-1-yl)acetate
SMILESCC(CN(C)C)OC(=O)CN1CCCNCC1
InChIInChI=1S/C12H25N3O2/c1-11(9-14(2)3)17-12(16)10-15-7-4-5-13-6-8-15/h11,13H,4-10H2,1-3H3
InChIKeyNJJZZSVJTACOOO-UHFFFAOYSA-N
XLogP-0.22
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,4-diazepan-1-yl)-N-methyl-N-(3-methylbutan-2-yl)acetamide
CID 62839862
2-(1,4-diazepan-1-yl)-N-(2-hydroxypropyl)-N-methylacetamide
CID 62832566
2-methoxyethyl 2-(1,4-diazepan-1-yl)acetate
CID 62823958
ethyl 2-[4,8-bis(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
CID 59227643
2-(1,4-diazepan-1-yl)-N,N-di(propan-2-yl)acetamide;hydrochloride
CID 119906169
methyl 3-[[2-(1,4-diazepan-1-yl)acetyl]-(2-methylpropyl)amino]propanoate
CID 62837257
2-(1,4-diazepan-1-yl)-N-ethyl-N-propan-2-ylacetamide
CID 62838070
N-cyclopropyl-2-(1,4-diazepan-1-yl)-N-(2-methylpropyl)acetamide
CID 62837604
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 143227014
2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]acetic acid
CID 62838348
2-(1,4-diazepan-1-yl)-N-(2-methoxyethyl)-N-(2-methylpropyl)acetamide
CID 62837072
2-(1,4-diazepan-1-yl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 62839206

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)propan-2-yl 2-(1,4-diazepan-1-yl)acetate?
The IUPAC name of 1-(dimethylamino)propan-2-yl 2-(1,4-diazepan-1-yl)acetate (CID 112741380) is 1-(dimethylamino)propan-2-yl 2-(1,4-diazepan-1-yl)acetate.
What is the SMILES notation for 1-(dimethylamino)propan-2-yl 2-(1,4-diazepan-1-yl)acetate?
The canonical SMILES for 1-(dimethylamino)propan-2-yl 2-(1,4-diazepan-1-yl)acetate is CC(CN(C)C)OC(=O)CN1CCCNCC1.
What is the InChIKey of 1-(dimethylamino)propan-2-yl 2-(1,4-diazepan-1-yl)acetate?
The InChIKey is NJJZZSVJTACOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-11(9-14(2)3)17-12(16)10-15-7-4-5-13-6-8-15/h11,13H,4-10H2,1-3H3.
What are the key properties of 1-(dimethylamino)propan-2-yl 2-(1,4-diazepan-1-yl)acetate?
1-(dimethylamino)propan-2-yl 2-(1,4-diazepan-1-yl)acetate has a molecular weight of 243.35 g/mol, XLogP of -0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)propan-2-yl 2-(1,4-diazepan-1-yl)acetate is sourced from PubChem (CID 112741380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).