N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-phenylpyridin-2-amine

C25H28Cl2N4 — CID 11496213

IUPACN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-phenylpyridin-2-amine
SMILESClc1cccc(N2CCN(CCCCNc3ccc(-c4ccccc4)cn3)CC2)c1Cl
InChIInChI=1S/C25H28Cl2N4/c26-22-9-6-10-23(25(22)27)31-17-15-30(16-18-31)14-5-4-13-28-24-12-11-21(19-29-24)20-7-2-1-3-8-20/h1-3,6-12,19H,4-5,13-18H2,(H,28,29)
InChIKeyWRUSBTCFXKDYJC-UHFFFAOYSA-N
MW455.43 g/mol
LogP6.07
Rot. Bonds8

About N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-phenylpyridin-2-amine

N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-phenylpyridin-2-amine (PubChem CID 11496213) has the molecular formula C25H28Cl2N4 and a molecular weight of 455.43 g/mol. Its IUPAC name is N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-phenylpyridin-2-amine.

Molecular Properties

Compound NameN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-phenylpyridin-2-amine
PubChem CID11496213
Molecular FormulaC25H28Cl2N4
Molecular Weight455.43 g/mol
Exact Mass454.17
IUPAC NameN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-phenylpyridin-2-amine
SMILESClc1cccc(N2CCN(CCCCNc3ccc(-c4ccccc4)cn3)CC2)c1Cl
InChIInChI=1S/C25H28Cl2N4/c26-22-9-6-10-23(25(22)27)31-17-15-30(16-18-31)14-5-4-13-28-24-12-11-21(19-29-24)20-7-2-1-3-8-20/h1-3,6-12,19H,4-5,13-18H2,(H,28,29)
InChIKeyWRUSBTCFXKDYJC-UHFFFAOYSA-N
XLogP6.07
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.43
LogP ≤ 56.07
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-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-phenylpyridin-2-amine?
The IUPAC name of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-phenylpyridin-2-amine (CID 11496213) is N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-phenylpyridin-2-amine.
What is the SMILES notation for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-phenylpyridin-2-amine?
The canonical SMILES for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-phenylpyridin-2-amine is Clc1cccc(N2CCN(CCCCNc3ccc(-c4ccccc4)cn3)CC2)c1Cl.
What is the InChIKey of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-phenylpyridin-2-amine?
The InChIKey is WRUSBTCFXKDYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N4/c26-22-9-6-10-23(25(22)27)31-17-15-30(16-18-31)14-5-4-13-28-24-12-11-21(19-29-24)20-7-2-1-3-8-20/h1-3,6-12,19H,4-5,13-18H2,(H,28,29).
What are the key properties of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-phenylpyridin-2-amine?
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-phenylpyridin-2-amine has a molecular weight of 455.43 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-phenylpyridin-2-amine is sourced from PubChem (CID 11496213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).