2-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-1-[3-(dimethylamino)propyl]-1-methylguanidine

C22H33BrN6 — CID 22118536

IUPAC2-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-1-[3-(dimethylamino)propyl]-1-methylguanidine
SMILESCN(C)CCCN(C)/C(N)=N/CCCN(Cc1ccc(Br)cc1)c1ccccn1
InChIInChI=1S/C22H33BrN6/c1-27(2)15-7-16-28(3)22(24)26-14-6-17-29(21-8-4-5-13-25-21)18-19-9-11-20(23)12-10-19/h4-5,8-13H,6-7,14-18H2,1-3H3,(H2,24,26)
InChIKeyWDFSTNOCMCJGAI-UHFFFAOYSA-N
MW461.45 g/mol
LogP3.44
Rot. Bonds11

About 2-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-1-[3-(dimethylamino)propyl]-1-methylguanidine

2-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-1-[3-(dimethylamino)propyl]-1-methylguanidine (PubChem CID 22118536) has the molecular formula C22H33BrN6 and a molecular weight of 461.45 g/mol. Its IUPAC name is 2-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-1-[3-(dimethylamino)propyl]-1-methylguanidine.

Molecular Properties

Compound Name2-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-1-[3-(dimethylamino)propyl]-1-methylguanidine
PubChem CID22118536
Molecular FormulaC22H33BrN6
Molecular Weight461.45 g/mol
Exact Mass460.20
IUPAC Name2-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-1-[3-(dimethylamino)propyl]-1-methylguanidine
SMILESCN(C)CCCN(C)/C(N)=N/CCCN(Cc1ccc(Br)cc1)c1ccccn1
InChIInChI=1S/C22H33BrN6/c1-27(2)15-7-16-28(3)22(24)26-14-6-17-29(21-8-4-5-13-25-21)18-19-9-11-20(23)12-10-19/h4-5,8-13H,6-7,14-18H2,1-3H3,(H2,24,26)
InChIKeyWDFSTNOCMCJGAI-UHFFFAOYSA-N
XLogP3.44
TPSA60.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-1-[3-(dimethylamino)propyl]-1-methylguanidine?
The IUPAC name of 2-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-1-[3-(dimethylamino)propyl]-1-methylguanidine (CID 22118536) is 2-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-1-[3-(dimethylamino)propyl]-1-methylguanidine.
What is the SMILES notation for 2-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-1-[3-(dimethylamino)propyl]-1-methylguanidine?
The canonical SMILES for 2-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-1-[3-(dimethylamino)propyl]-1-methylguanidine is CN(C)CCCN(C)/C(N)=N/CCCN(Cc1ccc(Br)cc1)c1ccccn1.
What is the InChIKey of 2-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-1-[3-(dimethylamino)propyl]-1-methylguanidine?
The InChIKey is WDFSTNOCMCJGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33BrN6/c1-27(2)15-7-16-28(3)22(24)26-14-6-17-29(21-8-4-5-13-25-21)18-19-9-11-20(23)12-10-19/h4-5,8-13H,6-7,14-18H2,1-3H3,(H2,24,26).
What are the key properties of 2-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-1-[3-(dimethylamino)propyl]-1-methylguanidine?
2-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-1-[3-(dimethylamino)propyl]-1-methylguanidine has a molecular weight of 461.45 g/mol, XLogP of 3.44, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-1-[3-(dimethylamino)propyl]-1-methylguanidine is sourced from PubChem (CID 22118536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).