1-(1,4-diazepan-1-yl)-2-[3-(dimethylamino)propyl-methylamino]ethanone

C13H28N4O — CID 55226180

IUPAC1-(1,4-diazepan-1-yl)-2-[3-(dimethylamino)propyl-methylamino]ethanone
SMILESCN(C)CCCN(C)CC(=O)N1CCCNCC1
InChIInChI=1S/C13H28N4O/c1-15(2)8-5-9-16(3)12-13(18)17-10-4-6-14-7-11-17/h14H,4-12H2,1-3H3
InChIKeyHDCYQYGFHFXOMM-UHFFFAOYSA-N
MW256.39 g/mol
LogP-0.31
Rot. Bonds6

About 1-(1,4-diazepan-1-yl)-2-[3-(dimethylamino)propyl-methylamino]ethanone

1-(1,4-diazepan-1-yl)-2-[3-(dimethylamino)propyl-methylamino]ethanone (PubChem CID 55226180) has the molecular formula C13H28N4O and a molecular weight of 256.39 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-[3-(dimethylamino)propyl-methylamino]ethanone.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-[3-(dimethylamino)propyl-methylamino]ethanone
PubChem CID55226180
Molecular FormulaC13H28N4O
Molecular Weight256.39 g/mol
Exact Mass256.23
IUPAC Name1-(1,4-diazepan-1-yl)-2-[3-(dimethylamino)propyl-methylamino]ethanone
SMILESCN(C)CCCN(C)CC(=O)N1CCCNCC1
InChIInChI=1S/C13H28N4O/c1-15(2)8-5-9-16(3)12-13(18)17-10-4-6-14-7-11-17/h14H,4-12H2,1-3H3
InChIKeyHDCYQYGFHFXOMM-UHFFFAOYSA-N
XLogP-0.31
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-fluoropropyl(methyl)amino]-1-piperazin-1-ylethanone
CID 81113401
4-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]butanenitrile
CID 61018157
2-(dimethylamino)-1-piperazin-1-ylethanone
CID 16770302
[2-(1,4-diazepan-1-yl)-2-oxoethyl]-ethylcarbamic acid
CID 155126001
2-[methyl(3,3,3-trifluoropropyl)amino]-1-piperazin-1-ylethanone;hydrochloride
CID 119915067
1-(1,4-diazepan-1-yl)-2-[methyl(2-thiophen-2-ylethyl)amino]ethanone
CID 79476598
2-[2,2-dimethylpropyl(methyl)amino]-1-piperazin-1-ylethanone
CID 61325591
N-[3-(dimethylamino)propyl]-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 113150088
2-[(2-amino-2-oxoethyl)-[2-(1,4-diazepan-1-yl)-2-oxoethyl]amino]acetamide
CID 55157405
1-(1,4-diazepan-1-yl)butan-1-one
CID 10631004
2-[[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-methylamino]-1-piperazin-1-ylethanone
CID 119915244
1-(1,4-diazepan-1-yl)-5,5-dimethylhexan-1-one
CID 119418751

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-[3-(dimethylamino)propyl-methylamino]ethanone?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-[3-(dimethylamino)propyl-methylamino]ethanone (CID 55226180) is 1-(1,4-diazepan-1-yl)-2-[3-(dimethylamino)propyl-methylamino]ethanone.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-[3-(dimethylamino)propyl-methylamino]ethanone?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-[3-(dimethylamino)propyl-methylamino]ethanone is CN(C)CCCN(C)CC(=O)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-[3-(dimethylamino)propyl-methylamino]ethanone?
The InChIKey is HDCYQYGFHFXOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O/c1-15(2)8-5-9-16(3)12-13(18)17-10-4-6-14-7-11-17/h14H,4-12H2,1-3H3.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-[3-(dimethylamino)propyl-methylamino]ethanone?
1-(1,4-diazepan-1-yl)-2-[3-(dimethylamino)propyl-methylamino]ethanone has a molecular weight of 256.39 g/mol, XLogP of -0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-[3-(dimethylamino)propyl-methylamino]ethanone is sourced from PubChem (CID 55226180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).