N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;trihydrochloride

C25H33BrCl3N7 — CID 18704985

IUPACN'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;trihydrochloride
SMILESCl.Cl.Cl.N/C(=N\CCCN(Cc1ccc(Br)cc1)c1ccccn1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C25H30BrN7.3ClH/c26-22-10-8-21(9-11-22)20-33(24-7-2-4-13-29-24)15-5-14-30-25(27)32-18-16-31(17-19-32)23-6-1-3-12-28-23;;;/h1-4,6-13H,5,14-20H2,(H2,27,30);3*1H
InChIKeyPYNBIQLMQIDQLD-UHFFFAOYSA-N
MW617.85 g/mol
LogP5.04
Rot. Bonds8

About N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;trihydrochloride

N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;trihydrochloride (PubChem CID 18704985) has the molecular formula C25H33BrCl3N7 and a molecular weight of 617.85 g/mol. Its IUPAC name is N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;trihydrochloride.

Molecular Properties

Compound NameN'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;trihydrochloride
PubChem CID18704985
Molecular FormulaC25H33BrCl3N7
Molecular Weight617.85 g/mol
Exact Mass615.10
IUPAC NameN'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;trihydrochloride
SMILESCl.Cl.Cl.N/C(=N\CCCN(Cc1ccc(Br)cc1)c1ccccn1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C25H30BrN7.3ClH/c26-22-10-8-21(9-11-22)20-33(24-7-2-4-13-29-24)15-5-14-30-25(27)32-18-16-31(17-19-32)23-6-1-3-12-28-23;;;/h1-4,6-13H,5,14-20H2,(H2,27,30);3*1H
InChIKeyPYNBIQLMQIDQLD-UHFFFAOYSA-N
XLogP5.04
TPSA73.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.85
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;trihydrochloride?
The IUPAC name of N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;trihydrochloride (CID 18704985) is N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;trihydrochloride.
What is the SMILES notation for N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;trihydrochloride?
The canonical SMILES for N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;trihydrochloride is Cl.Cl.Cl.N/C(=N\CCCN(Cc1ccc(Br)cc1)c1ccccn1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;trihydrochloride?
The InChIKey is PYNBIQLMQIDQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN7.3ClH/c26-22-10-8-21(9-11-22)20-33(24-7-2-4-13-29-24)15-5-14-30-25(27)32-18-16-31(17-19-32)23-6-1-3-12-28-23;;;/h1-4,6-13H,5,14-20H2,(H2,27,30);3*1H.
What are the key properties of N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;trihydrochloride?
N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;trihydrochloride has a molecular weight of 617.85 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;trihydrochloride is sourced from PubChem (CID 18704985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).