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

C30H46ClN3O — CID 139906802

IUPAC1-[4-[[4-(cyclooctylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
SMILESCl.O=C(Cc1cccc2ccccc12)N1CCC(CNCCCCNC2CCCCCCC2)CC1
InChIInChI=1S/C30H45N3O.ClH/c34-30(23-27-13-10-12-26-11-6-7-16-29(26)27)33-21-17-25(18-22-33)24-31-19-8-9-20-32-28-14-4-2-1-3-5-15-28;/h6-7,10-13,16,25,28,31-32H,1-5,8-9,14-15,17-24H2;1H
InChIKeyLOGXIAQCORNAIU-UHFFFAOYSA-N
MW500.17 g/mol
LogP6.11
Rot. Bonds10

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

1-[4-[[4-(cyclooctylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride (PubChem CID 139906802) has the molecular formula C30H46ClN3O and a molecular weight of 500.17 g/mol. Its IUPAC name is 1-[4-[[4-(cyclooctylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[[4-(cyclooctylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
PubChem CID139906802
Molecular FormulaC30H46ClN3O
Molecular Weight500.17 g/mol
Exact Mass499.33
IUPAC Name1-[4-[[4-(cyclooctylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
SMILESCl.O=C(Cc1cccc2ccccc12)N1CCC(CNCCCCNC2CCCCCCC2)CC1
InChIInChI=1S/C30H45N3O.ClH/c34-30(23-27-13-10-12-26-11-6-7-16-29(26)27)33-21-17-25(18-22-33)24-31-19-8-9-20-32-28-14-4-2-1-3-5-15-28;/h6-7,10-13,16,25,28,31-32H,1-5,8-9,14-15,17-24H2;1H
InChIKeyLOGXIAQCORNAIU-UHFFFAOYSA-N
XLogP6.11
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.17
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-[[4-(cyclooctylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[[4-(cyclopropylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
CID 139906618
1-[4-[(6-cyclohexylhexylamino)methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
CID 139906637
2-naphthalen-1-yl-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone;hydrochloride
CID 139906866
1-[4-[[4-(hexylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone
CID 139906733
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
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
(E)-1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one
CID 139906847
2-naphthalen-1-yl-1-pyrrolidin-1-ylethanone
CID 905345

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(cyclooctylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride?
The IUPAC name of 1-[4-[[4-(cyclooctylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride (CID 139906802) is 1-[4-[[4-(cyclooctylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride.
What is the SMILES notation for 1-[4-[[4-(cyclooctylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride?
The canonical SMILES for 1-[4-[[4-(cyclooctylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride is Cl.O=C(Cc1cccc2ccccc12)N1CCC(CNCCCCNC2CCCCCCC2)CC1.
What is the InChIKey of 1-[4-[[4-(cyclooctylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride?
The InChIKey is LOGXIAQCORNAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O.ClH/c34-30(23-27-13-10-12-26-11-6-7-16-29(26)27)33-21-17-25(18-22-33)24-31-19-8-9-20-32-28-14-4-2-1-3-5-15-28;/h6-7,10-13,16,25,28,31-32H,1-5,8-9,14-15,17-24H2;1H.
What are the key properties of 1-[4-[[4-(cyclooctylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride?
1-[4-[[4-(cyclooctylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride has a molecular weight of 500.17 g/mol, XLogP of 6.11, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(cyclooctylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride is sourced from PubChem (CID 139906802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).