7-chloro-N-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]quinolin-4-amine

C29H30Cl2N4 — CID 46929449

IUPAC7-chloro-N-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]quinolin-4-amine
SMILESClc1ccc(C(c2ccccc2)N2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)cc1
InChIInChI=1S/C29H30Cl2N4/c30-24-9-7-23(8-10-24)29(22-5-2-1-3-6-22)35-19-17-34(18-20-35)16-4-14-32-27-13-15-33-28-21-25(31)11-12-26(27)28/h1-3,5-13,15,21,29H,4,14,16-20H2,(H,32,33)
InChIKeyFYIHUHLFTBIBLG-UHFFFAOYSA-N
MW505.49 g/mol
LogP6.75
Rot. Bonds8

About 7-chloro-N-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]quinolin-4-amine

7-chloro-N-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]quinolin-4-amine (PubChem CID 46929449) has the molecular formula C29H30Cl2N4 and a molecular weight of 505.49 g/mol. Its IUPAC name is 7-chloro-N-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]quinolin-4-amine
PubChem CID46929449
Molecular FormulaC29H30Cl2N4
Molecular Weight505.49 g/mol
Exact Mass504.18
IUPAC Name7-chloro-N-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]quinolin-4-amine
SMILESClc1ccc(C(c2ccccc2)N2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)cc1
InChIInChI=1S/C29H30Cl2N4/c30-24-9-7-23(8-10-24)29(22-5-2-1-3-6-22)35-19-17-34(18-20-35)16-4-14-32-27-13-15-33-28-21-25(31)11-12-26(27)28/h1-3,5-13,15,21,29H,4,14,16-20H2,(H,32,33)
InChIKeyFYIHUHLFTBIBLG-UHFFFAOYSA-N
XLogP6.75
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.49
LogP ≤ 56.75
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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Related Compounds

Chloroquine
CID 2719
Chloroquine Phosphate
CID 64927
Hydroxychloroquine
CID 3652
Piperaquine
CID 122262
(+-)-Desethylhydroxychloroquine
CID 71826
(+-)-Desethylchloroquine
CID 95478
Aminoquinol
CID 5708341
(+-)-Chloroquine diphosphate
CID 83818
4-Amino-7-chloroquinoline
CID 94711
Bisdesethylchloroquine
CID 122672
Chloroquine Sulfate
CID 91441
Sontoquine
CID 66553

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]quinolin-4-amine (CID 46929449) is 7-chloro-N-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]quinolin-4-amine is Clc1ccc(C(c2ccccc2)N2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)cc1.
What is the InChIKey of 7-chloro-N-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]quinolin-4-amine?
The InChIKey is FYIHUHLFTBIBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N4/c30-24-9-7-23(8-10-24)29(22-5-2-1-3-6-22)35-19-17-34(18-20-35)16-4-14-32-27-13-15-33-28-21-25(31)11-12-26(27)28/h1-3,5-13,15,21,29H,4,14,16-20H2,(H,32,33).
What are the key properties of 7-chloro-N-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]quinolin-4-amine?
7-chloro-N-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]quinolin-4-amine has a molecular weight of 505.49 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]quinolin-4-amine is sourced from PubChem (CID 46929449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).