4-[1-(4-methylpiperazin-1-yl)-2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]ethyl]aniline

C31H43N5 — CID 22318643

IUPAC4-[1-(4-methylpiperazin-1-yl)-2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]ethyl]aniline
SMILESCN1CCN(C(CN2CCN(CCCCc3cccc4ccccc34)CC2)c2ccc(N)cc2)CC1
InChIInChI=1S/C31H43N5/c1-33-17-23-36(24-18-33)31(28-12-14-29(32)15-13-28)25-35-21-19-34(20-22-35)16-5-4-8-27-10-6-9-26-7-2-3-11-30(26)27/h2-3,6-7,9-15,31H,4-5,8,16-25,32H2,1H3
InChIKeyRKFYMGYINDCBFS-UHFFFAOYSA-N
MW485.72 g/mol
LogP4.35
Rot. Bonds9

About 4-[1-(4-methylpiperazin-1-yl)-2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]ethyl]aniline

4-[1-(4-methylpiperazin-1-yl)-2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]ethyl]aniline (PubChem CID 22318643) has the molecular formula C31H43N5 and a molecular weight of 485.72 g/mol. Its IUPAC name is 4-[1-(4-methylpiperazin-1-yl)-2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]ethyl]aniline.

Molecular Properties

Compound Name4-[1-(4-methylpiperazin-1-yl)-2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]ethyl]aniline
PubChem CID22318643
Molecular FormulaC31H43N5
Molecular Weight485.72 g/mol
Exact Mass485.35
IUPAC Name4-[1-(4-methylpiperazin-1-yl)-2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]ethyl]aniline
SMILESCN1CCN(C(CN2CCN(CCCCc3cccc4ccccc34)CC2)c2ccc(N)cc2)CC1
InChIInChI=1S/C31H43N5/c1-33-17-23-36(24-18-33)31(28-12-14-29(32)15-13-28)25-35-21-19-34(20-22-35)16-5-4-8-27-10-6-9-26-7-2-3-11-30(26)27/h2-3,6-7,9-15,31H,4-5,8,16-25,32H2,1H3
InChIKeyRKFYMGYINDCBFS-UHFFFAOYSA-N
XLogP4.35
TPSA38.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.72
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methylpiperazin-1-yl)-2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]ethyl]aniline?
The IUPAC name of 4-[1-(4-methylpiperazin-1-yl)-2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]ethyl]aniline (CID 22318643) is 4-[1-(4-methylpiperazin-1-yl)-2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]ethyl]aniline.
What is the SMILES notation for 4-[1-(4-methylpiperazin-1-yl)-2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]ethyl]aniline?
The canonical SMILES for 4-[1-(4-methylpiperazin-1-yl)-2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]ethyl]aniline is CN1CCN(C(CN2CCN(CCCCc3cccc4ccccc34)CC2)c2ccc(N)cc2)CC1.
What is the InChIKey of 4-[1-(4-methylpiperazin-1-yl)-2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]ethyl]aniline?
The InChIKey is RKFYMGYINDCBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5/c1-33-17-23-36(24-18-33)31(28-12-14-29(32)15-13-28)25-35-21-19-34(20-22-35)16-5-4-8-27-10-6-9-26-7-2-3-11-30(26)27/h2-3,6-7,9-15,31H,4-5,8,16-25,32H2,1H3.
What are the key properties of 4-[1-(4-methylpiperazin-1-yl)-2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]ethyl]aniline?
4-[1-(4-methylpiperazin-1-yl)-2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]ethyl]aniline has a molecular weight of 485.72 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methylpiperazin-1-yl)-2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]ethyl]aniline is sourced from PubChem (CID 22318643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).