1-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-3-cyano-2-(pyridin-3-ylmethyl)guanidine

C18H21BrN6 — CID 14537447

IUPAC1-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-3-cyano-2-(pyridin-3-ylmethyl)guanidine
SMILESCc1cc(Br)cnc1CCCCN/C(=N/Cc1cccnc1)NC#N
InChIInChI=1S/C18H21BrN6/c1-14-9-16(19)12-23-17(14)6-2-3-8-22-18(25-13-20)24-11-15-5-4-7-21-10-15/h4-5,7,9-10,12H,2-3,6,8,11H2,1H3,(H2,22,24,25)
InChIKeyPSKWAFMCAWBWAZ-UHFFFAOYSA-N
MW401.31 g/mol
LogP3.09
Rot. Bonds7

About 1-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-3-cyano-2-(pyridin-3-ylmethyl)guanidine

1-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-3-cyano-2-(pyridin-3-ylmethyl)guanidine (PubChem CID 14537447) has the molecular formula C18H21BrN6 and a molecular weight of 401.31 g/mol. Its IUPAC name is 1-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-3-cyano-2-(pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-3-cyano-2-(pyridin-3-ylmethyl)guanidine
PubChem CID14537447
Molecular FormulaC18H21BrN6
Molecular Weight401.31 g/mol
Exact Mass400.10
IUPAC Name1-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-3-cyano-2-(pyridin-3-ylmethyl)guanidine
SMILESCc1cc(Br)cnc1CCCCN/C(=N/Cc1cccnc1)NC#N
InChIInChI=1S/C18H21BrN6/c1-14-9-16(19)12-23-17(14)6-2-3-8-22-18(25-13-20)24-11-15-5-4-7-21-10-15/h4-5,7,9-10,12H,2-3,6,8,11H2,1H3,(H2,22,24,25)
InChIKeyPSKWAFMCAWBWAZ-UHFFFAOYSA-N
XLogP3.09
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 53.09
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-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-3-cyano-2-(3-phenylpropyl)guanidine
CID 14537445
1-(4-aminobutyl)-3-cyano-2-(pyridin-3-ylmethyl)guanidine
CID 141141789
1-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-2-N-(pyridin-3-ylmethyl)cyclobutene-1,2-diamine
CID 154478018
1-butyl-2-[(4-methylphenyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111043145
1-octyl-2-(pyridin-3-ylmethyl)guanidine
CID 111023328
3-N-benzyl-4-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine
CID 15962358
N'-benzyl-N-cyanopyridine-3-carboximidamide
CID 10105525
N-[N-(4-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50818249
methyl N-(4-pyridin-3-ylbutyl)carbamate
CID 110661300
1-cyano-N-(2-pyridin-3-ylethyl)formamide
CID 115172568
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine
CID 111203082
1-ethyl-3-(2-pyridin-3-ylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377667

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-3-cyano-2-(pyridin-3-ylmethyl)guanidine?
The IUPAC name of 1-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-3-cyano-2-(pyridin-3-ylmethyl)guanidine (CID 14537447) is 1-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-3-cyano-2-(pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-3-cyano-2-(pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 1-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-3-cyano-2-(pyridin-3-ylmethyl)guanidine is Cc1cc(Br)cnc1CCCCN/C(=N/Cc1cccnc1)NC#N.
What is the InChIKey of 1-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-3-cyano-2-(pyridin-3-ylmethyl)guanidine?
The InChIKey is PSKWAFMCAWBWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN6/c1-14-9-16(19)12-23-17(14)6-2-3-8-22-18(25-13-20)24-11-15-5-4-7-21-10-15/h4-5,7,9-10,12H,2-3,6,8,11H2,1H3,(H2,22,24,25).
What are the key properties of 1-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-3-cyano-2-(pyridin-3-ylmethyl)guanidine?
1-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-3-cyano-2-(pyridin-3-ylmethyl)guanidine has a molecular weight of 401.31 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-3-cyano-2-(pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 14537447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).