1-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one

C13H27N3O — CID 54874514

IUPAC1-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)N1CCC(CN(C)C)CC1
InChIInChI=1S/C13H27N3O/c1-14-8-4-5-13(17)16-9-6-12(7-10-16)11-15(2)3/h12,14H,4-11H2,1-3H3
InChIKeyYQAGDYDGNWZKSU-UHFFFAOYSA-N
MW241.38 g/mol
LogP0.79
Rot. Bonds6

About 1-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one

1-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one (PubChem CID 54874514) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 1-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one.

Molecular Properties

Compound Name1-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one
PubChem CID54874514
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name1-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)N1CCC(CN(C)C)CC1
InChIInChI=1S/C13H27N3O/c1-14-8-4-5-13(17)16-9-6-12(7-10-16)11-15(2)3/h12,14H,4-11H2,1-3H3
InChIKeyYQAGDYDGNWZKSU-UHFFFAOYSA-N
XLogP0.79
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(methylamino)-1-(4-methylpiperidin-1-yl)butan-1-one
CID 60649292
1-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-(methylamino)ethanone;dihydrochloride
CID 119852035
4-(methylamino)-1-[3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]butan-1-one
CID 119895901
4-(methylamino)-1-(4-propan-2-ylpiperidin-1-yl)butan-1-one;hydrochloride
CID 119806019
8-(methylamino)-1-(4-methylpiperidin-1-yl)octan-1-one
CID 143122837
1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4-(methylamino)butan-1-one
CID 62890166
1-(4-cyclopentyloxypiperidin-1-yl)-4-(methylamino)butan-1-one
CID 119765233
4-(methylamino)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 60840946
4-[(dimethylamino)methyl]-N-methylpiperidine-1-carboxamide
CID 115583877
1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119743484
4-(methylamino)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;dihydrochloride
CID 119892528
N-[1-[4-(methylamino)butanoyl]piperidin-4-yl]butanamide
CID 54871679

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one?
The IUPAC name of 1-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one (CID 54874514) is 1-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one.
What is the SMILES notation for 1-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one?
The canonical SMILES for 1-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one is CNCCCC(=O)N1CCC(CN(C)C)CC1.
What is the InChIKey of 1-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one?
The InChIKey is YQAGDYDGNWZKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-14-8-4-5-13(17)16-9-6-12(7-10-16)11-15(2)3/h12,14H,4-11H2,1-3H3.
What are the key properties of 1-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one?
1-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one has a molecular weight of 241.38 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one is sourced from PubChem (CID 54874514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).