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

C24H30BrN7 — CID 22118534

IUPAC2-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-1-[3-(pyridin-2-ylamino)propyl]guanidine
SMILESN/C(=N\CCCN(Cc1ccc(Br)cc1)c1ccccn1)NCCCNc1ccccn1
InChIInChI=1S/C24H30BrN7/c25-21-11-9-20(10-12-21)19-32(23-8-2-4-14-29-23)18-6-17-31-24(26)30-16-5-15-28-22-7-1-3-13-27-22/h1-4,7-14H,5-6,15-19H2,(H,27,28)(H3,26,30,31)
InChIKeyFMRVLCPXOHKHCM-UHFFFAOYSA-N
MW496.46 g/mol
LogP4.04
Rot. Bonds12

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

2-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-1-[3-(pyridin-2-ylamino)propyl]guanidine (PubChem CID 22118534) has the molecular formula C24H30BrN7 and a molecular weight of 496.46 g/mol. Its IUPAC name is 2-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-1-[3-(pyridin-2-ylamino)propyl]guanidine.

Molecular Properties

Compound Name2-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-1-[3-(pyridin-2-ylamino)propyl]guanidine
PubChem CID22118534
Molecular FormulaC24H30BrN7
Molecular Weight496.46 g/mol
Exact Mass495.17
IUPAC Name2-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-1-[3-(pyridin-2-ylamino)propyl]guanidine
SMILESN/C(=N\CCCN(Cc1ccc(Br)cc1)c1ccccn1)NCCCNc1ccccn1
InChIInChI=1S/C24H30BrN7/c25-21-11-9-20(10-12-21)19-32(23-8-2-4-14-29-23)18-6-17-31-24(26)30-16-5-15-28-22-7-1-3-13-27-22/h1-4,7-14H,5-6,15-19H2,(H,27,28)(H3,26,30,31)
InChIKeyFMRVLCPXOHKHCM-UHFFFAOYSA-N
XLogP4.04
TPSA91.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 54.04
H-Bond Donors ≤ 53
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 2-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-1-[3-(pyridin-2-ylamino)propyl]guanidine?
The IUPAC name of 2-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-1-[3-(pyridin-2-ylamino)propyl]guanidine (CID 22118534) is 2-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-1-[3-(pyridin-2-ylamino)propyl]guanidine.
What is the SMILES notation for 2-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-1-[3-(pyridin-2-ylamino)propyl]guanidine?
The canonical SMILES for 2-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-1-[3-(pyridin-2-ylamino)propyl]guanidine is N/C(=N\CCCN(Cc1ccc(Br)cc1)c1ccccn1)NCCCNc1ccccn1.
What is the InChIKey of 2-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-1-[3-(pyridin-2-ylamino)propyl]guanidine?
The InChIKey is FMRVLCPXOHKHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN7/c25-21-11-9-20(10-12-21)19-32(23-8-2-4-14-29-23)18-6-17-31-24(26)30-16-5-15-28-22-7-1-3-13-27-22/h1-4,7-14H,5-6,15-19H2,(H,27,28)(H3,26,30,31).
What are the key properties of 2-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-1-[3-(pyridin-2-ylamino)propyl]guanidine?
2-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-1-[3-(pyridin-2-ylamino)propyl]guanidine has a molecular weight of 496.46 g/mol, XLogP of 4.04, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-1-[3-(pyridin-2-ylamino)propyl]guanidine is sourced from PubChem (CID 22118534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).