2-naphthalen-1-yl-1-[4-[[4-(2-piperidin-1-ylethylamino)butylamino]methyl]piperidin-1-yl]ethanone

C29H44N4O — CID 10457180

IUPAC2-naphthalen-1-yl-1-[4-[[4-(2-piperidin-1-ylethylamino)butylamino]methyl]piperidin-1-yl]ethanone
SMILESO=C(Cc1cccc2ccccc12)N1CCC(CNCCCCNCCN2CCCCC2)CC1
InChIInChI=1S/C29H44N4O/c34-29(23-27-11-8-10-26-9-2-3-12-28(26)27)33-20-13-25(14-21-33)24-31-16-5-4-15-30-17-22-32-18-6-1-7-19-32/h2-3,8-12,25,30-31H,1,4-7,13-24H2
InChIKeyKRSXCQRTAPETOU-UHFFFAOYSA-N
MW464.70 g/mol
LogP4.07
Rot. Bonds12

About 2-naphthalen-1-yl-1-[4-[[4-(2-piperidin-1-ylethylamino)butylamino]methyl]piperidin-1-yl]ethanone

2-naphthalen-1-yl-1-[4-[[4-(2-piperidin-1-ylethylamino)butylamino]methyl]piperidin-1-yl]ethanone (PubChem CID 10457180) has the molecular formula C29H44N4O and a molecular weight of 464.70 g/mol. Its IUPAC name is 2-naphthalen-1-yl-1-[4-[[4-(2-piperidin-1-ylethylamino)butylamino]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-naphthalen-1-yl-1-[4-[[4-(2-piperidin-1-ylethylamino)butylamino]methyl]piperidin-1-yl]ethanone
PubChem CID10457180
Molecular FormulaC29H44N4O
Molecular Weight464.70 g/mol
Exact Mass464.35
IUPAC Name2-naphthalen-1-yl-1-[4-[[4-(2-piperidin-1-ylethylamino)butylamino]methyl]piperidin-1-yl]ethanone
SMILESO=C(Cc1cccc2ccccc12)N1CCC(CNCCCCNCCN2CCCCC2)CC1
InChIInChI=1S/C29H44N4O/c34-29(23-27-11-8-10-26-9-2-3-12-28(26)27)33-20-13-25(14-21-33)24-31-16-5-4-15-30-17-22-32-18-6-1-7-19-32/h2-3,8-12,25,30-31H,1,4-7,13-24H2
InChIKeyKRSXCQRTAPETOU-UHFFFAOYSA-N
XLogP4.07
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.70
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-1-[4-[[4-(2-piperidin-1-ylethylamino)butylamino]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-naphthalen-1-yl-1-[4-[[4-(2-piperidin-1-ylethylamino)butylamino]methyl]piperidin-1-yl]ethanone (CID 10457180) is 2-naphthalen-1-yl-1-[4-[[4-(2-piperidin-1-ylethylamino)butylamino]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-naphthalen-1-yl-1-[4-[[4-(2-piperidin-1-ylethylamino)butylamino]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-naphthalen-1-yl-1-[4-[[4-(2-piperidin-1-ylethylamino)butylamino]methyl]piperidin-1-yl]ethanone is O=C(Cc1cccc2ccccc12)N1CCC(CNCCCCNCCN2CCCCC2)CC1.
What is the InChIKey of 2-naphthalen-1-yl-1-[4-[[4-(2-piperidin-1-ylethylamino)butylamino]methyl]piperidin-1-yl]ethanone?
The InChIKey is KRSXCQRTAPETOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N4O/c34-29(23-27-11-8-10-26-9-2-3-12-28(26)27)33-20-13-25(14-21-33)24-31-16-5-4-15-30-17-22-32-18-6-1-7-19-32/h2-3,8-12,25,30-31H,1,4-7,13-24H2.
What are the key properties of 2-naphthalen-1-yl-1-[4-[[4-(2-piperidin-1-ylethylamino)butylamino]methyl]piperidin-1-yl]ethanone?
2-naphthalen-1-yl-1-[4-[[4-(2-piperidin-1-ylethylamino)butylamino]methyl]piperidin-1-yl]ethanone has a molecular weight of 464.70 g/mol, XLogP of 4.07, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yl-1-[4-[[4-(2-piperidin-1-ylethylamino)butylamino]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 10457180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).