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

C25H30BrN7 — CID 18704974

IUPACN'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESN/C(=N\CCCN(Cc1ccc(Br)cc1)c1ccccn1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C25H30BrN7/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)
InChIKeyHQCFMMQLZFCBLD-UHFFFAOYSA-N
MW508.47 g/mol
LogP3.77
Rot. Bonds8

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

N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide (PubChem CID 18704974) has the molecular formula C25H30BrN7 and a molecular weight of 508.47 g/mol. Its IUPAC name is N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
PubChem CID18704974
Molecular FormulaC25H30BrN7
Molecular Weight508.47 g/mol
Exact Mass507.17
IUPAC NameN'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESN/C(=N\CCCN(Cc1ccc(Br)cc1)c1ccccn1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C25H30BrN7/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)
InChIKeyHQCFMMQLZFCBLD-UHFFFAOYSA-N
XLogP3.77
TPSA73.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.47
LogP ≤ 53.77
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'}

Analyze N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide (CID 18704974) is N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide is 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?
The InChIKey is HQCFMMQLZFCBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN7/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).
What are the key properties of N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide has a molecular weight of 508.47 g/mol, XLogP of 3.77, 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 is sourced from PubChem (CID 18704974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).