N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-7-chloroquinolin-4-amine

C29H31ClN4 — CID 46929448

IUPACN-[3-(4-benzhydrylpiperazin-1-yl)propyl]-7-chloroquinolin-4-amine
SMILESClc1ccc2c(NCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)ccnc2c1
InChIInChI=1S/C29H31ClN4/c30-25-12-13-26-27(14-16-32-28(26)22-25)31-15-7-17-33-18-20-34(21-19-33)29(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-6,8-14,16,22,29H,7,15,17-21H2,(H,31,32)
InChIKeyBEJCTFAQMRTAKK-UHFFFAOYSA-N
MW471.05 g/mol
LogP6.10
Rot. Bonds8

About N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-7-chloroquinolin-4-amine

N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-7-chloroquinolin-4-amine (PubChem CID 46929448) has the molecular formula C29H31ClN4 and a molecular weight of 471.05 g/mol. Its IUPAC name is N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-7-chloroquinolin-4-amine.

Molecular Properties

Compound NameN-[3-(4-benzhydrylpiperazin-1-yl)propyl]-7-chloroquinolin-4-amine
PubChem CID46929448
Molecular FormulaC29H31ClN4
Molecular Weight471.05 g/mol
Exact Mass470.22
IUPAC NameN-[3-(4-benzhydrylpiperazin-1-yl)propyl]-7-chloroquinolin-4-amine
SMILESClc1ccc2c(NCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)ccnc2c1
InChIInChI=1S/C29H31ClN4/c30-25-12-13-26-27(14-16-32-28(26)22-25)31-15-7-17-33-18-20-34(21-19-33)29(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-6,8-14,16,22,29H,7,15,17-21H2,(H,31,32)
InChIKeyBEJCTFAQMRTAKK-UHFFFAOYSA-N
XLogP6.10
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.05
LogP ≤ 56.10
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

7-chloro-N-[3-(4-phenylpiperazin-1-yl)propyl]quinolin-4-amine
CID 46241896
7-chloro-N-(3-piperidin-1-ylpropyl)quinolin-4-amine
CID 10913722
N-[3-(azepan-1-yl)propyl]-7-chloroquinolin-4-amine
CID 132819923
N-[2-(4-benzhydryl-1,4-diazepan-1-yl)ethyl]-7-chloroquinolin-4-amine;N-[3-(4-benzhydryl-1,4-diazepan-1-yl)propyl]-7-chloroquinolin-4-amine;N-[3-[4-[bis(1-ethylpiperidin-4-yl)amino]piperidin-1-yl]propyl]-7-chloroquinolin-4-amine;7-chloro-N-[3-[4-[di(piperidin-4-yl)amino]piperidin-1-yl]propyl]quinolin-4-amine;7-chloro-N-[3-[4-(dipyridin-4-ylmethyl)-1,4-diazepan-1-yl]propyl]quinolin-4-amine
CID 162187507
N-[3-[4-[3-(butylamino)propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
CID 11112538
N-[3-(4-benzhydrylidenepiperidin-1-yl)propyl]-7-chloroquinolin-4-amine
CID 11997893
7-chloro-N-[3-[4-(N-(4-chlorophenyl)anilino)piperidin-1-yl]propyl]quinolin-4-amine
CID 11995957
7-chloro-N-(8-piperidin-1-yloctyl)quinolin-4-amine
CID 11824896
7-chloro-N-[3-[4-[3-(heptylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine
CID 11048809
7-chloro-N-(8-piperidin-1-yloctyl)quinolin-4-amine;1,8-dibromooctane
CID 23016541
7-chloro-N-[2-[4-(N-phenylanilino)piperidin-1-yl]ethyl]quinolin-4-amine
CID 58476711
N,N'-bis(7-chloroquinolin-4-yl)octane-1,8-diamine;hydrochloride
CID 44531641

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-7-chloroquinolin-4-amine?
The IUPAC name of N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-7-chloroquinolin-4-amine (CID 46929448) is N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-7-chloroquinolin-4-amine.
What is the SMILES notation for N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-7-chloroquinolin-4-amine?
The canonical SMILES for N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-7-chloroquinolin-4-amine is Clc1ccc2c(NCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)ccnc2c1.
What is the InChIKey of N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-7-chloroquinolin-4-amine?
The InChIKey is BEJCTFAQMRTAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4/c30-25-12-13-26-27(14-16-32-28(26)22-25)31-15-7-17-33-18-20-34(21-19-33)29(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-6,8-14,16,22,29H,7,15,17-21H2,(H,31,32).
What are the key properties of N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-7-chloroquinolin-4-amine?
N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-7-chloroquinolin-4-amine has a molecular weight of 471.05 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-7-chloroquinolin-4-amine is sourced from PubChem (CID 46929448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).