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

C14H28N4O — CID 81464952

IUPAC2-(1,4-diazepan-1-yl)-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanone
SMILESCC1CN(C(=O)CN2CCCNCC2)CC1N(C)C
InChIInChI=1S/C14H28N4O/c1-12-9-18(10-13(12)16(2)3)14(19)11-17-7-4-5-15-6-8-17/h12-13,15H,4-11H2,1-3H3
InChIKeyOBJXYYGLHGEDFO-UHFFFAOYSA-N
MW268.40 g/mol
LogP-0.31
Rot. Bonds3

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

2-(1,4-diazepan-1-yl)-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanone (PubChem CID 81464952) has the molecular formula C14H28N4O and a molecular weight of 268.40 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanone
PubChem CID81464952
Molecular FormulaC14H28N4O
Molecular Weight268.40 g/mol
Exact Mass268.23
IUPAC Name2-(1,4-diazepan-1-yl)-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanone
SMILESCC1CN(C(=O)CN2CCCNCC2)CC1N(C)C
InChIInChI=1S/C14H28N4O/c1-12-9-18(10-13(12)16(2)3)14(19)11-17-7-4-5-15-6-8-17/h12-13,15H,4-11H2,1-3H3
InChIKeyOBJXYYGLHGEDFO-UHFFFAOYSA-N
XLogP-0.31
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-diazepan-1-yl)-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone
CID 106668995
1-(1,4-diazepan-1-yl)-2-[4-(dimethylamino)piperidin-1-yl]ethanone
CID 54981545
1-[3-(dimethylamino)pyrrolidin-1-yl]-2-piperazin-1-ylethanone
CID 55169216
2-(1,4-diazepan-1-yl)-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone
CID 63166632
1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]pentane-1,4-dione
CID 81463828
2-(1,4-diazepan-1-yl)-1-(3-ethyl-4-methylpiperazin-1-yl)ethanone
CID 63635976
2-(1,4-diazepan-1-yl)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 64598090
2-(1,4-diazepan-1-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 55123228
2-(1,4-diazepan-1-yl)-N-(2-hydroxypropyl)-N-methylacetamide
CID 62832566
1-piperazin-1-yl-2-pyrrolidin-1-ylethanone
CID 13057079
2-(1,4-diazepan-1-yl)-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone
CID 63167161
1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 81464236

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(1,4-diazepan-1-yl)-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanone (CID 81464952) is 2-(1,4-diazepan-1-yl)-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanone is CC1CN(C(=O)CN2CCCNCC2)CC1N(C)C.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanone?
The InChIKey is OBJXYYGLHGEDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O/c1-12-9-18(10-13(12)16(2)3)14(19)11-17-7-4-5-15-6-8-17/h12-13,15H,4-11H2,1-3H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanone?
2-(1,4-diazepan-1-yl)-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanone has a molecular weight of 268.40 g/mol, XLogP of -0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 81464952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).