7-chloro-N-[3-[4-(2,2-diphenylethyl)piperazin-1-yl]propyl]quinolin-4-amine

C30H33ClN4 — CID 46929560

IUPAC7-chloro-N-[3-[4-(2,2-diphenylethyl)piperazin-1-yl]propyl]quinolin-4-amine
SMILESClc1ccc2c(NCCCN3CCN(CC(c4ccccc4)c4ccccc4)CC3)ccnc2c1
InChIInChI=1S/C30H33ClN4/c31-26-12-13-27-29(14-16-33-30(27)22-26)32-15-7-17-34-18-20-35(21-19-34)23-28(24-8-3-1-4-9-24)25-10-5-2-6-11-25/h1-6,8-14,16,22,28H,7,15,17-21,23H2,(H,32,33)
InChIKeyKBCAGLXDSHHRBP-UHFFFAOYSA-N
MW485.08 g/mol
LogP6.14
Rot. Bonds9

About 7-chloro-N-[3-[4-(2,2-diphenylethyl)piperazin-1-yl]propyl]quinolin-4-amine

7-chloro-N-[3-[4-(2,2-diphenylethyl)piperazin-1-yl]propyl]quinolin-4-amine (PubChem CID 46929560) has the molecular formula C30H33ClN4 and a molecular weight of 485.08 g/mol. Its IUPAC name is 7-chloro-N-[3-[4-(2,2-diphenylethyl)piperazin-1-yl]propyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[3-[4-(2,2-diphenylethyl)piperazin-1-yl]propyl]quinolin-4-amine
PubChem CID46929560
Molecular FormulaC30H33ClN4
Molecular Weight485.08 g/mol
Exact Mass484.24
IUPAC Name7-chloro-N-[3-[4-(2,2-diphenylethyl)piperazin-1-yl]propyl]quinolin-4-amine
SMILESClc1ccc2c(NCCCN3CCN(CC(c4ccccc4)c4ccccc4)CC3)ccnc2c1
InChIInChI=1S/C30H33ClN4/c31-26-12-13-27-29(14-16-33-30(27)22-26)32-15-7-17-34-18-20-35(21-19-34)23-28(24-8-3-1-4-9-24)25-10-5-2-6-11-25/h1-6,8-14,16,22,28H,7,15,17-21,23H2,(H,32,33)
InChIKeyKBCAGLXDSHHRBP-UHFFFAOYSA-N
XLogP6.14
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.08
LogP ≤ 56.14
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 7-chloro-N-[3-[4-(2,2-diphenylethyl)piperazin-1-yl]propyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[3-[4-(2,2-diphenylethyl)piperazin-1-yl]propyl]quinolin-4-amine (CID 46929560) is 7-chloro-N-[3-[4-(2,2-diphenylethyl)piperazin-1-yl]propyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[3-[4-(2,2-diphenylethyl)piperazin-1-yl]propyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[3-[4-(2,2-diphenylethyl)piperazin-1-yl]propyl]quinolin-4-amine is Clc1ccc2c(NCCCN3CCN(CC(c4ccccc4)c4ccccc4)CC3)ccnc2c1.
What is the InChIKey of 7-chloro-N-[3-[4-(2,2-diphenylethyl)piperazin-1-yl]propyl]quinolin-4-amine?
The InChIKey is KBCAGLXDSHHRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4/c31-26-12-13-27-29(14-16-33-30(27)22-26)32-15-7-17-34-18-20-35(21-19-34)23-28(24-8-3-1-4-9-24)25-10-5-2-6-11-25/h1-6,8-14,16,22,28H,7,15,17-21,23H2,(H,32,33).
What are the key properties of 7-chloro-N-[3-[4-(2,2-diphenylethyl)piperazin-1-yl]propyl]quinolin-4-amine?
7-chloro-N-[3-[4-(2,2-diphenylethyl)piperazin-1-yl]propyl]quinolin-4-amine has a molecular weight of 485.08 g/mol, XLogP of 6.14, 9 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-(2,2-diphenylethyl)piperazin-1-yl]propyl]quinolin-4-amine is sourced from PubChem (CID 46929560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).