1-[4-[[4-(2-methylsulfanylethylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone

C25H37N3OS — CID 139906610

IUPAC1-[4-[[4-(2-methylsulfanylethylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone
SMILESCSCCNCCCCNCC1CCN(C(=O)Cc2cccc3ccccc23)CC1
InChIInChI=1S/C25H37N3OS/c1-30-18-15-26-13-4-5-14-27-20-21-11-16-28(17-12-21)25(29)19-23-9-6-8-22-7-2-3-10-24(22)23/h2-3,6-10,21,26-27H,4-5,11-20H2,1H3
InChIKeyDPVREDMDMVUCAV-UHFFFAOYSA-N
MW427.66 g/mol
LogP3.94
Rot. Bonds12

About 1-[4-[[4-(2-methylsulfanylethylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone

1-[4-[[4-(2-methylsulfanylethylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone (PubChem CID 139906610) has the molecular formula C25H37N3OS and a molecular weight of 427.66 g/mol. Its IUPAC name is 1-[4-[[4-(2-methylsulfanylethylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone.

Molecular Properties

Compound Name1-[4-[[4-(2-methylsulfanylethylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone
PubChem CID139906610
Molecular FormulaC25H37N3OS
Molecular Weight427.66 g/mol
Exact Mass427.27
IUPAC Name1-[4-[[4-(2-methylsulfanylethylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone
SMILESCSCCNCCCCNCC1CCN(C(=O)Cc2cccc3ccccc23)CC1
InChIInChI=1S/C25H37N3OS/c1-30-18-15-26-13-4-5-14-27-20-21-11-16-28(17-12-21)25(29)19-23-9-6-8-22-7-2-3-10-24(22)23/h2-3,6-10,21,26-27H,4-5,11-20H2,1H3
InChIKeyDPVREDMDMVUCAV-UHFFFAOYSA-N
XLogP3.94
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.66
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[4-(hexylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone
CID 139906733
1-[4-[[4-(cyclopropylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
CID 139906618
1-[4-[[4-[(3-amino-2,2-dimethylpropyl)amino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
CID 139906912
1-[4-[[4-[2-(4-hydroxyphenyl)ethylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone
CID 139906822
1-[4-[(6-cyclohexylhexylamino)methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
CID 139906637
1-[4-[[4-(cyclooctylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
CID 139906802
1-[4-[[4-[[1-(3-aminopropyl)piperidin-4-yl]methylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
CID 139906554
2-naphthalen-1-yl-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone;hydrochloride
CID 139906866
1-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone
CID 139906616
1-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
CID 139906615
1-(2-naphthalen-1-ylacetyl)-N-pentylpiperidine-4-carboxamide
CID 55718134
4-[methyl-[[1-(2-naphthalen-1-ylacetyl)piperidin-4-yl]methyl]amino]butanal
CID 139906588

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(2-methylsulfanylethylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone?
The IUPAC name of 1-[4-[[4-(2-methylsulfanylethylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone (CID 139906610) is 1-[4-[[4-(2-methylsulfanylethylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone.
What is the SMILES notation for 1-[4-[[4-(2-methylsulfanylethylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone?
The canonical SMILES for 1-[4-[[4-(2-methylsulfanylethylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone is CSCCNCCCCNCC1CCN(C(=O)Cc2cccc3ccccc23)CC1.
What is the InChIKey of 1-[4-[[4-(2-methylsulfanylethylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone?
The InChIKey is DPVREDMDMVUCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3OS/c1-30-18-15-26-13-4-5-14-27-20-21-11-16-28(17-12-21)25(29)19-23-9-6-8-22-7-2-3-10-24(22)23/h2-3,6-10,21,26-27H,4-5,11-20H2,1H3.
What are the key properties of 1-[4-[[4-(2-methylsulfanylethylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone?
1-[4-[[4-(2-methylsulfanylethylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone has a molecular weight of 427.66 g/mol, XLogP of 3.94, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(2-methylsulfanylethylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone is sourced from PubChem (CID 139906610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).