N-[3-[4-[3-[(4-chlorophenyl)methylamino]propyl]piperazin-1-yl]propyl]-2-methyl-N-(2-methylpropyl)propan-1-amine

C25H45ClN4 — CID 11690672

IUPACN-[3-[4-[3-[(4-chlorophenyl)methylamino]propyl]piperazin-1-yl]propyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
SMILESCC(C)CN(CCCN1CCN(CCCNCc2ccc(Cl)cc2)CC1)CC(C)C
InChIInChI=1S/C25H45ClN4/c1-22(2)20-30(21-23(3)4)14-6-13-29-17-15-28(16-18-29)12-5-11-27-19-24-7-9-25(26)10-8-24/h7-10,22-23,27H,5-6,11-21H2,1-4H3
InChIKeyTXTSWLXMRQOBHI-UHFFFAOYSA-N
MW437.12 g/mol
LogP4.44
Rot. Bonds14

About N-[3-[4-[3-[(4-chlorophenyl)methylamino]propyl]piperazin-1-yl]propyl]-2-methyl-N-(2-methylpropyl)propan-1-amine

N-[3-[4-[3-[(4-chlorophenyl)methylamino]propyl]piperazin-1-yl]propyl]-2-methyl-N-(2-methylpropyl)propan-1-amine (PubChem CID 11690672) has the molecular formula C25H45ClN4 and a molecular weight of 437.12 g/mol. Its IUPAC name is N-[3-[4-[3-[(4-chlorophenyl)methylamino]propyl]piperazin-1-yl]propyl]-2-methyl-N-(2-methylpropyl)propan-1-amine.

Molecular Properties

Compound NameN-[3-[4-[3-[(4-chlorophenyl)methylamino]propyl]piperazin-1-yl]propyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
PubChem CID11690672
Molecular FormulaC25H45ClN4
Molecular Weight437.12 g/mol
Exact Mass436.33
IUPAC NameN-[3-[4-[3-[(4-chlorophenyl)methylamino]propyl]piperazin-1-yl]propyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
SMILESCC(C)CN(CCCN1CCN(CCCNCc2ccc(Cl)cc2)CC1)CC(C)C
InChIInChI=1S/C25H45ClN4/c1-22(2)20-30(21-23(3)4)14-6-13-29-17-15-28(16-18-29)12-5-11-27-19-24-7-9-25(26)10-8-24/h7-10,22-23,27H,5-6,11-21H2,1-4H3
InChIKeyTXTSWLXMRQOBHI-UHFFFAOYSA-N
XLogP4.44
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.12
LogP ≤ 54.44
H-Bond Donors ≤ 51
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 N-[3-[4-[3-[(4-chlorophenyl)methylamino]propyl]piperazin-1-yl]propyl]-2-methyl-N-(2-methylpropyl)propan-1-amine?
The IUPAC name of N-[3-[4-[3-[(4-chlorophenyl)methylamino]propyl]piperazin-1-yl]propyl]-2-methyl-N-(2-methylpropyl)propan-1-amine (CID 11690672) is N-[3-[4-[3-[(4-chlorophenyl)methylamino]propyl]piperazin-1-yl]propyl]-2-methyl-N-(2-methylpropyl)propan-1-amine.
What is the SMILES notation for N-[3-[4-[3-[(4-chlorophenyl)methylamino]propyl]piperazin-1-yl]propyl]-2-methyl-N-(2-methylpropyl)propan-1-amine?
The canonical SMILES for N-[3-[4-[3-[(4-chlorophenyl)methylamino]propyl]piperazin-1-yl]propyl]-2-methyl-N-(2-methylpropyl)propan-1-amine is CC(C)CN(CCCN1CCN(CCCNCc2ccc(Cl)cc2)CC1)CC(C)C.
What is the InChIKey of N-[3-[4-[3-[(4-chlorophenyl)methylamino]propyl]piperazin-1-yl]propyl]-2-methyl-N-(2-methylpropyl)propan-1-amine?
The InChIKey is TXTSWLXMRQOBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45ClN4/c1-22(2)20-30(21-23(3)4)14-6-13-29-17-15-28(16-18-29)12-5-11-27-19-24-7-9-25(26)10-8-24/h7-10,22-23,27H,5-6,11-21H2,1-4H3.
What are the key properties of N-[3-[4-[3-[(4-chlorophenyl)methylamino]propyl]piperazin-1-yl]propyl]-2-methyl-N-(2-methylpropyl)propan-1-amine?
N-[3-[4-[3-[(4-chlorophenyl)methylamino]propyl]piperazin-1-yl]propyl]-2-methyl-N-(2-methylpropyl)propan-1-amine has a molecular weight of 437.12 g/mol, XLogP of 4.44, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-[(4-chlorophenyl)methylamino]propyl]piperazin-1-yl]propyl]-2-methyl-N-(2-methylpropyl)propan-1-amine is sourced from PubChem (CID 11690672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).