1-benzyl-N-[1-(7-chloro-2-phenylquinolin-4-yl)ethyl]piperidin-4-amine;dihydrochloride

C29H32Cl3N3 — CID 122554559

IUPAC1-benzyl-N-[1-(7-chloro-2-phenylquinolin-4-yl)ethyl]piperidin-4-amine;dihydrochloride
SMILESCC(NC1CCN(Cc2ccccc2)CC1)c1cc(-c2ccccc2)nc2cc(Cl)ccc12.Cl.Cl
InChIInChI=1S/C29H30ClN3.2ClH/c1-21(31-25-14-16-33(17-15-25)20-22-8-4-2-5-9-22)27-19-28(23-10-6-3-7-11-23)32-29-18-24(30)12-13-26(27)29;;/h2-13,18-19,21,25,31H,14-17,20H2,1H3;2*1H
InChIKeyAYRFBHVLAGXQKJ-UHFFFAOYSA-N
MW528.96 g/mol
LogP7.71
Rot. Bonds6

About 1-benzyl-N-[1-(7-chloro-2-phenylquinolin-4-yl)ethyl]piperidin-4-amine;dihydrochloride

1-benzyl-N-[1-(7-chloro-2-phenylquinolin-4-yl)ethyl]piperidin-4-amine;dihydrochloride (PubChem CID 122554559) has the molecular formula C29H32Cl3N3 and a molecular weight of 528.96 g/mol. Its IUPAC name is 1-benzyl-N-[1-(7-chloro-2-phenylquinolin-4-yl)ethyl]piperidin-4-amine;dihydrochloride.

Molecular Properties

Compound Name1-benzyl-N-[1-(7-chloro-2-phenylquinolin-4-yl)ethyl]piperidin-4-amine;dihydrochloride
PubChem CID122554559
Molecular FormulaC29H32Cl3N3
Molecular Weight528.96 g/mol
Exact Mass527.17
IUPAC Name1-benzyl-N-[1-(7-chloro-2-phenylquinolin-4-yl)ethyl]piperidin-4-amine;dihydrochloride
SMILESCC(NC1CCN(Cc2ccccc2)CC1)c1cc(-c2ccccc2)nc2cc(Cl)ccc12.Cl.Cl
InChIInChI=1S/C29H30ClN3.2ClH/c1-21(31-25-14-16-33(17-15-25)20-22-8-4-2-5-9-22)27-19-28(23-10-6-3-7-11-23)32-29-18-24(30)12-13-26(27)29;;/h2-13,18-19,21,25,31H,14-17,20H2,1H3;2*1H
InChIKeyAYRFBHVLAGXQKJ-UHFFFAOYSA-N
XLogP7.71
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.96
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-N-[1-(2-phenylquinolin-4-yl)ethyl]piperidin-4-amine;dihydrochloride
CID 90459229
N-(1-benzylpiperidin-4-yl)-7-chloro-2-phenylquinoline-4-carboxamide
CID 86272150
1-benzyl-N-[2-(2-phenylquinolin-4-yl)ethyl]piperidin-4-amine;dihydrochloride
CID 90459230
1-benzyl-N-[1-(2,5-dimethylphenyl)ethyl]piperidin-4-amine
CID 122176958
2-[(1-benzylpiperidin-4-yl)amino]propan-1-ol
CID 43499736
ethyl 4-[(7-chloro-2-phenylquinolin-4-yl)amino]piperidine-1-carboxylate
CID 166442180
N-[(1S)-1-(3-chlorophenyl)ethyl]-1-(pyridin-3-ylmethyl)piperidin-4-amine
CID 124588776
1-benzyl-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-4-amine
CID 6938115
1-(7-chloro-2-phenylquinolin-4-yl)-N,N-diethylpiperidin-4-amine
CID 86273339
1-benzyl-N-methylpiperidin-4-amine
CID 4136128
1-benzyl-N-[1-(1-methylcyclopropyl)ethyl]piperidin-4-amine
CID 43363145
1-benzyl-N-[[5-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]piperidin-4-amine
CID 53271614

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[1-(7-chloro-2-phenylquinolin-4-yl)ethyl]piperidin-4-amine;dihydrochloride?
The IUPAC name of 1-benzyl-N-[1-(7-chloro-2-phenylquinolin-4-yl)ethyl]piperidin-4-amine;dihydrochloride (CID 122554559) is 1-benzyl-N-[1-(7-chloro-2-phenylquinolin-4-yl)ethyl]piperidin-4-amine;dihydrochloride.
What is the SMILES notation for 1-benzyl-N-[1-(7-chloro-2-phenylquinolin-4-yl)ethyl]piperidin-4-amine;dihydrochloride?
The canonical SMILES for 1-benzyl-N-[1-(7-chloro-2-phenylquinolin-4-yl)ethyl]piperidin-4-amine;dihydrochloride is CC(NC1CCN(Cc2ccccc2)CC1)c1cc(-c2ccccc2)nc2cc(Cl)ccc12.Cl.Cl.
What is the InChIKey of 1-benzyl-N-[1-(7-chloro-2-phenylquinolin-4-yl)ethyl]piperidin-4-amine;dihydrochloride?
The InChIKey is AYRFBHVLAGXQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3.2ClH/c1-21(31-25-14-16-33(17-15-25)20-22-8-4-2-5-9-22)27-19-28(23-10-6-3-7-11-23)32-29-18-24(30)12-13-26(27)29;;/h2-13,18-19,21,25,31H,14-17,20H2,1H3;2*1H.
What are the key properties of 1-benzyl-N-[1-(7-chloro-2-phenylquinolin-4-yl)ethyl]piperidin-4-amine;dihydrochloride?
1-benzyl-N-[1-(7-chloro-2-phenylquinolin-4-yl)ethyl]piperidin-4-amine;dihydrochloride has a molecular weight of 528.96 g/mol, XLogP of 7.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[1-(7-chloro-2-phenylquinolin-4-yl)ethyl]piperidin-4-amine;dihydrochloride is sourced from PubChem (CID 122554559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).