1-[4-[(6-cyclohexylhexylamino)methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride

C30H45ClN2O — CID 139906637

IUPAC1-[4-[(6-cyclohexylhexylamino)methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
SMILESCl.O=C(Cc1cccc2ccccc12)N1CCC(CNCCCCCCC2CCCCC2)CC1
InChIInChI=1S/C30H44N2O.ClH/c33-30(23-28-16-10-15-27-14-7-8-17-29(27)28)32-21-18-26(19-22-32)24-31-20-9-2-1-4-11-25-12-5-3-6-13-25;/h7-8,10,14-17,25-26,31H,1-6,9,11-13,18-24H2;1H
InChIKeyXZPHDWVQHLVVAY-UHFFFAOYSA-N
MW485.16 g/mol
LogP7.16
Rot. Bonds11

About 1-[4-[(6-cyclohexylhexylamino)methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride

1-[4-[(6-cyclohexylhexylamino)methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride (PubChem CID 139906637) has the molecular formula C30H45ClN2O and a molecular weight of 485.16 g/mol. Its IUPAC name is 1-[4-[(6-cyclohexylhexylamino)methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[(6-cyclohexylhexylamino)methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
PubChem CID139906637
Molecular FormulaC30H45ClN2O
Molecular Weight485.16 g/mol
Exact Mass484.32
IUPAC Name1-[4-[(6-cyclohexylhexylamino)methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
SMILESCl.O=C(Cc1cccc2ccccc12)N1CCC(CNCCCCCCC2CCCCC2)CC1
InChIInChI=1S/C30H44N2O.ClH/c33-30(23-28-16-10-15-27-14-7-8-17-29(27)28)32-21-18-26(19-22-32)24-31-20-9-2-1-4-11-25-12-5-3-6-13-25;/h7-8,10,14-17,25-26,31H,1-6,9,11-13,18-24H2;1H
InChIKeyXZPHDWVQHLVVAY-UHFFFAOYSA-N
XLogP7.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.16
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[[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
2-naphthalen-1-yl-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone;hydrochloride
CID 139906866
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-[(6-cyclohexylhexylamino)methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride?
The IUPAC name of 1-[4-[(6-cyclohexylhexylamino)methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride (CID 139906637) is 1-[4-[(6-cyclohexylhexylamino)methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride.
What is the SMILES notation for 1-[4-[(6-cyclohexylhexylamino)methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride?
The canonical SMILES for 1-[4-[(6-cyclohexylhexylamino)methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride is Cl.O=C(Cc1cccc2ccccc12)N1CCC(CNCCCCCCC2CCCCC2)CC1.
What is the InChIKey of 1-[4-[(6-cyclohexylhexylamino)methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride?
The InChIKey is XZPHDWVQHLVVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O.ClH/c33-30(23-28-16-10-15-27-14-7-8-17-29(27)28)32-21-18-26(19-22-32)24-31-20-9-2-1-4-11-25-12-5-3-6-13-25;/h7-8,10,14-17,25-26,31H,1-6,9,11-13,18-24H2;1H.
What are the key properties of 1-[4-[(6-cyclohexylhexylamino)methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride?
1-[4-[(6-cyclohexylhexylamino)methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride has a molecular weight of 485.16 g/mol, XLogP of 7.16, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6-cyclohexylhexylamino)methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride is sourced from PubChem (CID 139906637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).