N-[4-(4-methylpiperazin-1-yl)butyl]pyren-4-amine

C25H29N3 — CID 118721465

IUPACN-[4-(4-methylpiperazin-1-yl)butyl]pyren-4-amine
SMILESCN1CCN(CCCCNc2cc3cccc4ccc5cccc2c5c43)CC1
InChIInChI=1S/C25H29N3/c1-27-14-16-28(17-15-27)13-3-2-12-26-23-18-21-8-4-6-19-10-11-20-7-5-9-22(23)25(20)24(19)21/h4-11,18,26H,2-3,12-17H2,1H3
InChIKeyRWQGULFZGAXFDF-UHFFFAOYSA-N
MW371.53 g/mol
LogP5.02
Rot. Bonds6

About N-[4-(4-methylpiperazin-1-yl)butyl]pyren-4-amine

N-[4-(4-methylpiperazin-1-yl)butyl]pyren-4-amine (PubChem CID 118721465) has the molecular formula C25H29N3 and a molecular weight of 371.53 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)butyl]pyren-4-amine.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)butyl]pyren-4-amine
PubChem CID118721465
Molecular FormulaC25H29N3
Molecular Weight371.53 g/mol
Exact Mass371.24
IUPAC NameN-[4-(4-methylpiperazin-1-yl)butyl]pyren-4-amine
SMILESCN1CCN(CCCCNc2cc3cccc4ccc5cccc2c5c43)CC1
InChIInChI=1S/C25H29N3/c1-27-14-16-28(17-15-27)13-3-2-12-26-23-18-21-8-4-6-19-10-11-20-7-5-9-22(23)25(20)24(19)21/h4-11,18,26H,2-3,12-17H2,1H3
InChIKeyRWQGULFZGAXFDF-UHFFFAOYSA-N
XLogP5.02
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.53
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)butyl]pyren-4-amine?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)butyl]pyren-4-amine (CID 118721465) is N-[4-(4-methylpiperazin-1-yl)butyl]pyren-4-amine.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)butyl]pyren-4-amine?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)butyl]pyren-4-amine is CN1CCN(CCCCNc2cc3cccc4ccc5cccc2c5c43)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)butyl]pyren-4-amine?
The InChIKey is RWQGULFZGAXFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3/c1-27-14-16-28(17-15-27)13-3-2-12-26-23-18-21-8-4-6-19-10-11-20-7-5-9-22(23)25(20)24(19)21/h4-11,18,26H,2-3,12-17H2,1H3.
What are the key properties of N-[4-(4-methylpiperazin-1-yl)butyl]pyren-4-amine?
N-[4-(4-methylpiperazin-1-yl)butyl]pyren-4-amine has a molecular weight of 371.53 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)butyl]pyren-4-amine is sourced from PubChem (CID 118721465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).