1-[4-[[4-[[1-(3-aminopropyl)piperidin-4-yl]methylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride

C31H50ClN5O — CID 139906554

About 1-[4-[[4-[[1-(3-aminopropyl)piperidin-4-yl]methylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride

1-[4-[[4-[[1-(3-aminopropyl)piperidin-4-yl]methylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride (PubChem CID 139906554) has the molecular formula C31H50ClN5O and a molecular weight of 544.23 g/mol. Its IUPAC name is 1-[4-[[4-[[1-(3-aminopropyl)piperidin-4-yl]methylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride.

Molecular Properties

• Compound Name: 1-[4-[[4-[[1-(3-aminopropyl)piperidin-4-yl]methylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
• PubChem CID: 139906554
• Molecular Formula: C31H50ClN5O
• Molecular Weight: 544.23 g/mol
• Exact Mass: 543.37
• IUPAC Name: 1-[4-[[4-[[1-(3-aminopropyl)piperidin-4-yl]methylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
• SMILES: Cl.NCCCN1CCC(CNCCCCNCC2CCN(C(=O)Cc3cccc4ccccc34)CC2)CC1
• InChI: InChI=1S/C31H49N5O.ClH/c32-15-6-18-35-19-11-26(12-20-35)24-33-16-3-4-17-34-25-27-13-21-36(22-14-27)31(37)23-29-9-5-8-28-7-1-2-10-30(28)29;/h1-2,5,7-10,26-27,33-34H,3-4,6,11-25,32H2;1H
• InChIKey: IKCQGFDJUQRFGI-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 73.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.23
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[[1-(3-aminopropyl)piperidin-4-yl]methylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride?

The IUPAC name of 1-[4-[[4-[[1-(3-aminopropyl)piperidin-4-yl]methylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride (CID 139906554) is 1-[4-[[4-[[1-(3-aminopropyl)piperidin-4-yl]methylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride.

What is the SMILES notation for 1-[4-[[4-[[1-(3-aminopropyl)piperidin-4-yl]methylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride?

The canonical SMILES for 1-[4-[[4-[[1-(3-aminopropyl)piperidin-4-yl]methylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride is Cl.NCCCN1CCC(CNCCCCNCC2CCN(C(=O)Cc3cccc4ccccc34)CC2)CC1.

What is the InChIKey of 1-[4-[[4-[[1-(3-aminopropyl)piperidin-4-yl]methylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride?

The InChIKey is IKCQGFDJUQRFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N5O.ClH/c32-15-6-18-35-19-11-26(12-20-35)24-33-16-3-4-17-34-25-27-13-21-36(22-14-27)31(37)23-29-9-5-8-28-7-1-2-10-30(28)29;/h1-2,5,7-10,26-27,33-34H,3-4,6,11-25,32H2;1H.

What are the key properties of 1-[4-[[4-[[1-(3-aminopropyl)piperidin-4-yl]methylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride?

1-[4-[[4-[[1-(3-aminopropyl)piperidin-4-yl]methylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride has a molecular weight of 544.23 g/mol, XLogP of 4.06, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[[1-(3-aminopropyl)piperidin-4-yl]methylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride is sourced from PubChem (CID 139906554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).