1-[4-[[4-[(3-amino-2,2-dimethylpropyl)amino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride

C27H43ClN4O — CID 139906912

IUPAC1-[4-[[4-[(3-amino-2,2-dimethylpropyl)amino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
SMILESCC(C)(CN)CNCCCCNCC1CCN(C(=O)Cc2cccc3ccccc23)CC1.Cl
InChIInChI=1S/C27H42N4O.ClH/c1-27(2,20-28)21-30-15-6-5-14-29-19-22-12-16-31(17-13-22)26(32)18-24-10-7-9-23-8-3-4-11-25(23)24;/h3-4,7-11,22,29-30H,5-6,12-21,28H2,1-2H3;1H
InChIKeyOUWKVYGYJBJGDM-UHFFFAOYSA-N
MW475.12 g/mol
LogP3.99
Rot. Bonds12

About 1-[4-[[4-[(3-amino-2,2-dimethylpropyl)amino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride

1-[4-[[4-[(3-amino-2,2-dimethylpropyl)amino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride (PubChem CID 139906912) has the molecular formula C27H43ClN4O and a molecular weight of 475.12 g/mol. Its IUPAC name is 1-[4-[[4-[(3-amino-2,2-dimethylpropyl)amino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[[4-[(3-amino-2,2-dimethylpropyl)amino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
PubChem CID139906912
Molecular FormulaC27H43ClN4O
Molecular Weight475.12 g/mol
Exact Mass474.31
IUPAC Name1-[4-[[4-[(3-amino-2,2-dimethylpropyl)amino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
SMILESCC(C)(CN)CNCCCCNCC1CCN(C(=O)Cc2cccc3ccccc23)CC1.Cl
InChIInChI=1S/C27H42N4O.ClH/c1-27(2,20-28)21-30-15-6-5-14-29-19-22-12-16-31(17-13-22)26(32)18-24-10-7-9-23-8-3-4-11-25(23)24;/h3-4,7-11,22,29-30H,5-6,12-21,28H2,1-2H3;1H
InChIKeyOUWKVYGYJBJGDM-UHFFFAOYSA-N
XLogP3.99
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.12
LogP ≤ 53.99
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-[[1-(3-aminopropyl)piperidin-4-yl]methylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
CID 139906554
1-[4-[[4-(cyclopropylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
CID 139906618
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-(2-methylsulfanylethylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone
CID 139906610
1-[4-[[4-(cyclooctylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
CID 139906802
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;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
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-[(3-amino-2,2-dimethylpropyl)amino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride?
The IUPAC name of 1-[4-[[4-[(3-amino-2,2-dimethylpropyl)amino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride (CID 139906912) is 1-[4-[[4-[(3-amino-2,2-dimethylpropyl)amino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride.
What is the SMILES notation for 1-[4-[[4-[(3-amino-2,2-dimethylpropyl)amino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride?
The canonical SMILES for 1-[4-[[4-[(3-amino-2,2-dimethylpropyl)amino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride is CC(C)(CN)CNCCCCNCC1CCN(C(=O)Cc2cccc3ccccc23)CC1.Cl.
What is the InChIKey of 1-[4-[[4-[(3-amino-2,2-dimethylpropyl)amino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride?
The InChIKey is OUWKVYGYJBJGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O.ClH/c1-27(2,20-28)21-30-15-6-5-14-29-19-22-12-16-31(17-13-22)26(32)18-24-10-7-9-23-8-3-4-11-25(23)24;/h3-4,7-11,22,29-30H,5-6,12-21,28H2,1-2H3;1H.
What are the key properties of 1-[4-[[4-[(3-amino-2,2-dimethylpropyl)amino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride?
1-[4-[[4-[(3-amino-2,2-dimethylpropyl)amino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride has a molecular weight of 475.12 g/mol, XLogP of 3.99, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[(3-amino-2,2-dimethylpropyl)amino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride is sourced from PubChem (CID 139906912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).