[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[(4-bromophenyl)methylamino]-3-pyridinyl]methanone;trihydrochloride

C25H30BrCl3N4O — CID 22266133

IUPAC[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[(4-bromophenyl)methylamino]-3-pyridinyl]methanone;trihydrochloride
SMILESCl.Cl.Cl.NCc1cccc(C2CCN(C(=O)c3cncc(NCc4ccc(Br)cc4)c3)CC2)c1
InChIInChI=1S/C25H27BrN4O.3ClH/c26-23-6-4-18(5-7-23)15-29-24-13-22(16-28-17-24)25(31)30-10-8-20(9-11-30)21-3-1-2-19(12-21)14-27;;;/h1-7,12-13,16-17,20,29H,8-11,14-15,27H2;3*1H
InChIKeyGDUGZLSMYGXAQN-UHFFFAOYSA-N
MW588.81 g/mol
LogP6.20
Rot. Bonds6

About [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[(4-bromophenyl)methylamino]-3-pyridinyl]methanone;trihydrochloride

[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[(4-bromophenyl)methylamino]-3-pyridinyl]methanone;trihydrochloride (PubChem CID 22266133) has the molecular formula C25H30BrCl3N4O and a molecular weight of 588.81 g/mol. Its IUPAC name is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[(4-bromophenyl)methylamino]-3-pyridinyl]methanone;trihydrochloride.

Molecular Properties

Compound Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[(4-bromophenyl)methylamino]-3-pyridinyl]methanone;trihydrochloride
PubChem CID22266133
Molecular FormulaC25H30BrCl3N4O
Molecular Weight588.81 g/mol
Exact Mass586.07
IUPAC Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[(4-bromophenyl)methylamino]-3-pyridinyl]methanone;trihydrochloride
SMILESCl.Cl.Cl.NCc1cccc(C2CCN(C(=O)c3cncc(NCc4ccc(Br)cc4)c3)CC2)c1
InChIInChI=1S/C25H27BrN4O.3ClH/c26-23-6-4-18(5-7-23)15-29-24-13-22(16-28-17-24)25(31)30-10-8-20(9-11-30)21-3-1-2-19(12-21)14-27;;;/h1-7,12-13,16-17,20,29H,8-11,14-15,27H2;3*1H
InChIKeyGDUGZLSMYGXAQN-UHFFFAOYSA-N
XLogP6.20
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.81
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[(4-bromophenyl)methylamino]-3-pyridinyl]methanone;trihydrochloride with MolForge

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Related Compounds

[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(pyridin-2-ylmethylamino)phenyl]methanone
CID 22266022
azepan-1-yl-[5-(benzylamino)-3-pyridinyl]methanone
CID 109231844
[5-[(3-methylphenyl)methylamino]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 109227012
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 23587358
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 23587339
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-benzylphenyl)methanone
CID 139986726
[5-(benzylamino)-3-pyridinyl]-(4-benzylpiperazin-1-yl)methanone
CID 109231814
4-[3-(aminomethyl)phenyl]piperidine-1-carboxylic acid
CID 22266122
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[7-[hydroxy(dimethyl)silyl]naphthalen-2-yl]methanone
CID 90213570
1-[4-[5-[(4-chlorophenyl)methylamino]pyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 109231029
1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-3-(2-oxocyclobutyl)urea
CID 67115231
4-[3-(aminomethyl)phenyl]-N-phenylpiperidine-1-carboxamide
CID 141045958

Frequently Asked Questions

What is the IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[(4-bromophenyl)methylamino]-3-pyridinyl]methanone;trihydrochloride?
The IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[(4-bromophenyl)methylamino]-3-pyridinyl]methanone;trihydrochloride (CID 22266133) is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[(4-bromophenyl)methylamino]-3-pyridinyl]methanone;trihydrochloride.
What is the SMILES notation for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[(4-bromophenyl)methylamino]-3-pyridinyl]methanone;trihydrochloride?
The canonical SMILES for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[(4-bromophenyl)methylamino]-3-pyridinyl]methanone;trihydrochloride is Cl.Cl.Cl.NCc1cccc(C2CCN(C(=O)c3cncc(NCc4ccc(Br)cc4)c3)CC2)c1.
What is the InChIKey of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[(4-bromophenyl)methylamino]-3-pyridinyl]methanone;trihydrochloride?
The InChIKey is GDUGZLSMYGXAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O.3ClH/c26-23-6-4-18(5-7-23)15-29-24-13-22(16-28-17-24)25(31)30-10-8-20(9-11-30)21-3-1-2-19(12-21)14-27;;;/h1-7,12-13,16-17,20,29H,8-11,14-15,27H2;3*1H.
What are the key properties of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[(4-bromophenyl)methylamino]-3-pyridinyl]methanone;trihydrochloride?
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[(4-bromophenyl)methylamino]-3-pyridinyl]methanone;trihydrochloride has a molecular weight of 588.81 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[(4-bromophenyl)methylamino]-3-pyridinyl]methanone;trihydrochloride is sourced from PubChem (CID 22266133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).