1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride

C21H41Cl2N3O — CID 119875753

IUPAC1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
SMILESCC(CC(=O)N1CCCC(CN2CCCCCC2)C1)C1CCNCC1.Cl.Cl
InChIInChI=1S/C21H39N3O.2ClH/c1-18(20-8-10-22-11-9-20)15-21(25)24-14-6-7-19(17-24)16-23-12-4-2-3-5-13-23;;/h18-20,22H,2-17H2,1H3;2*1H
InChIKeyVJPDRHXQQCERLT-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.97
Rot. Bonds5

About 1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride

1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride (PubChem CID 119875753) has the molecular formula C21H41Cl2N3O and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
PubChem CID119875753
Molecular FormulaC21H41Cl2N3O
Molecular Weight422.49 g/mol
Exact Mass421.26
IUPAC Name1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
SMILESCC(CC(=O)N1CCCC(CN2CCCCCC2)C1)C1CCNCC1.Cl.Cl
InChIInChI=1S/C21H39N3O.2ClH/c1-18(20-8-10-22-11-9-20)15-21(25)24-14-6-7-19(17-24)16-23-12-4-2-3-5-13-23;;/h18-20,22H,2-17H2,1H3;2*1H
InChIKeyVJPDRHXQQCERLT-UHFFFAOYSA-N
XLogP3.97
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119859713
1-[3-(methoxymethyl)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119781766
3-piperidin-4-yl-1-pyrrolidin-1-ylbutan-1-one;hydrochloride
CID 119669978
3-piperidin-3-yl-1-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;dihydrochloride
CID 119894711
3-methyl-1-[3-(piperazin-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 82023385
1-[3-(ethoxymethyl)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119786521
N-methyl-1-(3-piperidin-4-ylbutanoyl)piperidine-3-carboxamide
CID 119783440
3-piperidin-4-yl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 119883770
1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119880860
1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119837290
1-(4-ethylazepan-1-yl)-3-piperidin-4-ylbutan-1-one
CID 119794906
3-piperidin-4-yl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]butan-1-one
CID 119876029

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride?
The IUPAC name of 1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride (CID 119875753) is 1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride.
What is the SMILES notation for 1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride?
The canonical SMILES for 1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride is CC(CC(=O)N1CCCC(CN2CCCCCC2)C1)C1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride?
The InChIKey is VJPDRHXQQCERLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O.2ClH/c1-18(20-8-10-22-11-9-20)15-21(25)24-14-6-7-19(17-24)16-23-12-4-2-3-5-13-23;;/h18-20,22H,2-17H2,1H3;2*1H.
What are the key properties of 1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride?
1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride has a molecular weight of 422.49 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride is sourced from PubChem (CID 119875753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).