[4-(aminomethyl)oxan-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride

C19H31Cl2N3O2 — CID 120938039

IUPAC[4-(aminomethyl)oxan-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCc1cccc(CN2CCN(C(=O)C3(CN)CCOCC3)CC2)c1.Cl.Cl
InChIInChI=1S/C19H29N3O2.2ClH/c1-16-3-2-4-17(13-16)14-21-7-9-22(10-8-21)18(23)19(15-20)5-11-24-12-6-19;;/h2-4,13H,5-12,14-15,20H2,1H3;2*1H
InChIKeyXVVSPOYMRHLBFZ-UHFFFAOYSA-N
MW404.38 g/mol
LogP2.24
Rot. Bonds4

About [4-(aminomethyl)oxan-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride

[4-(aminomethyl)oxan-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride (PubChem CID 120938039) has the molecular formula C19H31Cl2N3O2 and a molecular weight of 404.38 g/mol. Its IUPAC name is [4-(aminomethyl)oxan-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[4-(aminomethyl)oxan-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
PubChem CID120938039
Molecular FormulaC19H31Cl2N3O2
Molecular Weight404.38 g/mol
Exact Mass403.18
IUPAC Name[4-(aminomethyl)oxan-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCc1cccc(CN2CCN(C(=O)C3(CN)CCOCC3)CC2)c1.Cl.Cl
InChIInChI=1S/C19H29N3O2.2ClH/c1-16-3-2-4-17(13-16)14-21-7-9-22(10-8-21)18(23)19(15-20)5-11-24-12-6-19;;/h2-4,13H,5-12,14-15,20H2,1H3;2*1H
InChIKeyXVVSPOYMRHLBFZ-UHFFFAOYSA-N
XLogP2.24
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-(aminomethyl)oxan-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride with MolForge

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Related Compounds

[4-[(3-methylphenyl)methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 110398802
1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 120930299
1-[(3S)-3-hydroxy-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 129486667
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19325349
[4-(aminomethyl)oxan-4-yl]-[4-(2-methylphenyl)piperidin-1-yl]methanone;hydrochloride
CID 120931313
1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone;hydrochloride
CID 120929572
[4-(aminomethyl)oxan-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone;hydrochloride
CID 120937747
[4-(aminomethyl)oxan-4-yl]-(4-benzyl-3,3-dimethylpiperazin-1-yl)methanone;dihydrochloride
CID 120941187
4-(aminomethyl)-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]oxane-4-carboxamide
CID 120940311
[1-[(3-methylphenyl)methyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 25249252
4-(aminomethyl)-N-(1-benzylpiperidin-4-yl)-N-methyloxane-4-carboxamide
CID 120941164
5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-5-oxopentanamide
CID 86776999

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)oxan-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of [4-(aminomethyl)oxan-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride (CID 120938039) is [4-(aminomethyl)oxan-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [4-(aminomethyl)oxan-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [4-(aminomethyl)oxan-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride is Cc1cccc(CN2CCN(C(=O)C3(CN)CCOCC3)CC2)c1.Cl.Cl.
What is the InChIKey of [4-(aminomethyl)oxan-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is XVVSPOYMRHLBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2.2ClH/c1-16-3-2-4-17(13-16)14-21-7-9-22(10-8-21)18(23)19(15-20)5-11-24-12-6-19;;/h2-4,13H,5-12,14-15,20H2,1H3;2*1H.
What are the key properties of [4-(aminomethyl)oxan-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride?
[4-(aminomethyl)oxan-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 404.38 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)oxan-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 120938039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).