1-(4-bromophenyl)-3-cyano-2-(3-imidazol-1-ylpropyl)guanidine

C14H15BrN6 — CID 24858983

IUPAC1-(4-bromophenyl)-3-cyano-2-(3-imidazol-1-ylpropyl)guanidine
SMILESN#CN/C(=N\CCCn1ccnc1)Nc1ccc(Br)cc1
InChIInChI=1S/C14H15BrN6/c15-12-2-4-13(5-3-12)20-14(19-10-16)18-6-1-8-21-9-7-17-11-21/h2-5,7,9,11H,1,6,8H2,(H2,18,19,20)
InChIKeyDVSMXQYCCRPHED-UHFFFAOYSA-N
MW347.22 g/mol
LogP2.57
Rot. Bonds5

About 1-(4-bromophenyl)-3-cyano-2-(3-imidazol-1-ylpropyl)guanidine

1-(4-bromophenyl)-3-cyano-2-(3-imidazol-1-ylpropyl)guanidine (PubChem CID 24858983) has the molecular formula C14H15BrN6 and a molecular weight of 347.22 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-cyano-2-(3-imidazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-cyano-2-(3-imidazol-1-ylpropyl)guanidine
PubChem CID24858983
Molecular FormulaC14H15BrN6
Molecular Weight347.22 g/mol
Exact Mass346.05
IUPAC Name1-(4-bromophenyl)-3-cyano-2-(3-imidazol-1-ylpropyl)guanidine
SMILESN#CN/C(=N\CCCn1ccnc1)Nc1ccc(Br)cc1
InChIInChI=1S/C14H15BrN6/c15-12-2-4-13(5-3-12)20-14(19-10-16)18-6-1-8-21-9-7-17-11-21/h2-5,7,9,11H,1,6,8H2,(H2,18,19,20)
InChIKeyDVSMXQYCCRPHED-UHFFFAOYSA-N
XLogP2.57
TPSA78.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-cyano-3-(3,5-dimethoxyphenyl)-2-(3-imidazol-1-ylpropyl)guanidine
CID 11587933
1-cyano-2-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine
CID 11681960
1-cyano-3-cyclooctyl-2-(3-imidazol-1-ylpropyl)guanidine
CID 24858984
1-cyano-2-(3-imidazol-1-ylpropyl)-3-tritylguanidine
CID 24994827
1-cyano-2-[12-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]dodecyl]-3-pyridin-4-ylguanidine
CID 46938208
1-cyano-3-(4-ethoxyphenyl)-2-[3-(4-methylimidazol-1-yl)propyl]guanidine
CID 25055211
1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(4-propan-2-ylphenyl)guanidine
CID 25054712
1-cyano-2-(cyclopropylmethyl)-3-(3-imidazol-1-ylpropyl)guanidine
CID 44549360
1-[6-(4-bromophenyl)hexyl]imidazole
CID 141475213
1-cyano-3-(4-cyano-3-methylphenyl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine
CID 155371457
1-cyano-2-[5-(2-fluorophenoxy)pentyl]-3-pyridin-4-ylguanidine
CID 46937633
2-[12-(benzylamino)dodecyl]-1-cyano-3-pyridin-4-ylguanidine
CID 57067764

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-cyano-2-(3-imidazol-1-ylpropyl)guanidine?
The IUPAC name of 1-(4-bromophenyl)-3-cyano-2-(3-imidazol-1-ylpropyl)guanidine (CID 24858983) is 1-(4-bromophenyl)-3-cyano-2-(3-imidazol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-(4-bromophenyl)-3-cyano-2-(3-imidazol-1-ylpropyl)guanidine?
The canonical SMILES for 1-(4-bromophenyl)-3-cyano-2-(3-imidazol-1-ylpropyl)guanidine is N#CN/C(=N\CCCn1ccnc1)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-cyano-2-(3-imidazol-1-ylpropyl)guanidine?
The InChIKey is DVSMXQYCCRPHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN6/c15-12-2-4-13(5-3-12)20-14(19-10-16)18-6-1-8-21-9-7-17-11-21/h2-5,7,9,11H,1,6,8H2,(H2,18,19,20).
What are the key properties of 1-(4-bromophenyl)-3-cyano-2-(3-imidazol-1-ylpropyl)guanidine?
1-(4-bromophenyl)-3-cyano-2-(3-imidazol-1-ylpropyl)guanidine has a molecular weight of 347.22 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-cyano-2-(3-imidazol-1-ylpropyl)guanidine is sourced from PubChem (CID 24858983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).