1-[4-[[4-(cyclopropylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride

C25H36ClN3O — CID 139906618

IUPAC1-[4-[[4-(cyclopropylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
SMILESCl.O=C(Cc1cccc2ccccc12)N1CCC(CNCCCCNC2CC2)CC1
InChIInChI=1S/C25H35N3O.ClH/c29-25(18-22-8-5-7-21-6-1-2-9-24(21)22)28-16-12-20(13-17-28)19-26-14-3-4-15-27-23-10-11-23;/h1-2,5-9,20,23,26-27H,3-4,10-19H2;1H
InChIKeyKNUWSJNZMLDDIY-UHFFFAOYSA-N
MW430.04 g/mol
LogP4.16
Rot. Bonds10

About 1-[4-[[4-(cyclopropylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride

1-[4-[[4-(cyclopropylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride (PubChem CID 139906618) has the molecular formula C25H36ClN3O and a molecular weight of 430.04 g/mol. Its IUPAC name is 1-[4-[[4-(cyclopropylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[[4-(cyclopropylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
PubChem CID139906618
Molecular FormulaC25H36ClN3O
Molecular Weight430.04 g/mol
Exact Mass429.25
IUPAC Name1-[4-[[4-(cyclopropylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
SMILESCl.O=C(Cc1cccc2ccccc12)N1CCC(CNCCCCNC2CC2)CC1
InChIInChI=1S/C25H35N3O.ClH/c29-25(18-22-8-5-7-21-6-1-2-9-24(21)22)28-16-12-20(13-17-28)19-26-14-3-4-15-27-23-10-11-23;/h1-2,5-9,20,23,26-27H,3-4,10-19H2;1H
InChIKeyKNUWSJNZMLDDIY-UHFFFAOYSA-N
XLogP4.16
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.04
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[4-(cyclooctylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
CID 139906802
1-[4-[[4-(hexylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone
CID 139906733
1-[4-[(6-cyclohexylhexylamino)methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
CID 139906637
1-[4-[[4-[(3-amino-2,2-dimethylpropyl)amino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
CID 139906912
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-(2-methylsulfanylethylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone
CID 139906610
1-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
CID 139906615
1-[4-[[4-[2-(4-hydroxyphenyl)ethylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone
CID 139906822
1-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone
CID 139906616
1-(2-naphthalen-1-ylacetyl)-N-pentylpiperidine-4-carboxamide
CID 55718134
2-naphthalen-1-yl-1-pyrrolidin-1-ylethanone
CID 905345

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(cyclopropylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride?
The IUPAC name of 1-[4-[[4-(cyclopropylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride (CID 139906618) is 1-[4-[[4-(cyclopropylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride.
What is the SMILES notation for 1-[4-[[4-(cyclopropylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride?
The canonical SMILES for 1-[4-[[4-(cyclopropylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride is Cl.O=C(Cc1cccc2ccccc12)N1CCC(CNCCCCNC2CC2)CC1.
What is the InChIKey of 1-[4-[[4-(cyclopropylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride?
The InChIKey is KNUWSJNZMLDDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O.ClH/c29-25(18-22-8-5-7-21-6-1-2-9-24(21)22)28-16-12-20(13-17-28)19-26-14-3-4-15-27-23-10-11-23;/h1-2,5-9,20,23,26-27H,3-4,10-19H2;1H.
What are the key properties of 1-[4-[[4-(cyclopropylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride?
1-[4-[[4-(cyclopropylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride has a molecular weight of 430.04 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(cyclopropylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride is sourced from PubChem (CID 139906618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).