2-naphthalen-1-yl-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone;hydrochloride

C27H41ClN4O — CID 139906866

IUPAC2-naphthalen-1-yl-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(Cc1cccc2ccccc12)N1CCC(CNCCCCNC[C@@H]2CCCN2)CC1
InChIInChI=1S/C27H40N4O.ClH/c32-27(19-24-9-5-8-23-7-1-2-11-26(23)24)31-17-12-22(13-18-31)20-28-14-3-4-15-29-21-25-10-6-16-30-25;/h1-2,5,7-9,11,22,25,28-30H,3-4,6,10,12-21H2;1H/t25-;/m0./s1
InChIKeyPHEIBOGIVIDDIT-UQIIZPHYSA-N
MW473.11 g/mol
LogP3.75
Rot. Bonds11

About 2-naphthalen-1-yl-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone;hydrochloride

2-naphthalen-1-yl-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone;hydrochloride (PubChem CID 139906866) has the molecular formula C27H41ClN4O and a molecular weight of 473.11 g/mol. Its IUPAC name is 2-naphthalen-1-yl-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-naphthalen-1-yl-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone;hydrochloride
PubChem CID139906866
Molecular FormulaC27H41ClN4O
Molecular Weight473.11 g/mol
Exact Mass472.30
IUPAC Name2-naphthalen-1-yl-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(Cc1cccc2ccccc12)N1CCC(CNCCCCNC[C@@H]2CCCN2)CC1
InChIInChI=1S/C27H40N4O.ClH/c32-27(19-24-9-5-8-23-7-1-2-11-26(23)24)31-17-12-22(13-18-31)20-28-14-3-4-15-29-21-25-10-6-16-30-25;/h1-2,5,7-9,11,22,25,28-30H,3-4,6,10,12-21H2;1H/t25-;/m0./s1
InChIKeyPHEIBOGIVIDDIT-UQIIZPHYSA-N
XLogP3.75
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.11
LogP ≤ 53.75
H-Bond Donors ≤ 53
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-(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
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-[[1-(3-aminopropyl)piperidin-4-yl]methylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
CID 139906554
1-[4-[[4-[2-(4-hydroxyphenyl)ethylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone
CID 139906822
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-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-(3,4-dihydro-1H-isoquinolin-2-yl)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone
CID 139906616
2-(5-fluoro-1H-indol-3-yl)-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone
CID 139906828
N-(naphthalen-1-ylmethyl)-1-piperidin-2-ylmethanamine
CID 106633869

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-naphthalen-1-yl-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone;hydrochloride (CID 139906866) is 2-naphthalen-1-yl-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-naphthalen-1-yl-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-naphthalen-1-yl-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone;hydrochloride is Cl.O=C(Cc1cccc2ccccc12)N1CCC(CNCCCCNC[C@@H]2CCCN2)CC1.
What is the InChIKey of 2-naphthalen-1-yl-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone;hydrochloride?
The InChIKey is PHEIBOGIVIDDIT-UQIIZPHYSA-N. The full InChI is InChI=1S/C27H40N4O.ClH/c32-27(19-24-9-5-8-23-7-1-2-11-26(23)24)31-17-12-22(13-18-31)20-28-14-3-4-15-29-21-25-10-6-16-30-25;/h1-2,5,7-9,11,22,25,28-30H,3-4,6,10,12-21H2;1H/t25-;/m0./s1.
What are the key properties of 2-naphthalen-1-yl-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone;hydrochloride?
2-naphthalen-1-yl-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone;hydrochloride has a molecular weight of 473.11 g/mol, XLogP of 3.75, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yl-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 139906866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).