1-(4-aminobutyl)-3-cyano-2-(pyridin-3-ylmethyl)guanidine

C12H18N6 — CID 141141789

IUPAC1-(4-aminobutyl)-3-cyano-2-(pyridin-3-ylmethyl)guanidine
SMILESN#CN/C(=N\Cc1cccnc1)NCCCCN
InChIInChI=1S/C12H18N6/c13-5-1-2-7-16-12(18-10-14)17-9-11-4-3-6-15-8-11/h3-4,6,8H,1-2,5,7,9,13H2,(H2,16,17,18)
InChIKeyBABWOOGQFGCBTI-UHFFFAOYSA-N
MW246.32 g/mol
LogP0.34
Rot. Bonds6

About 1-(4-aminobutyl)-3-cyano-2-(pyridin-3-ylmethyl)guanidine

1-(4-aminobutyl)-3-cyano-2-(pyridin-3-ylmethyl)guanidine (PubChem CID 141141789) has the molecular formula C12H18N6 and a molecular weight of 246.32 g/mol. Its IUPAC name is 1-(4-aminobutyl)-3-cyano-2-(pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-(4-aminobutyl)-3-cyano-2-(pyridin-3-ylmethyl)guanidine
PubChem CID141141789
Molecular FormulaC12H18N6
Molecular Weight246.32 g/mol
Exact Mass246.16
IUPAC Name1-(4-aminobutyl)-3-cyano-2-(pyridin-3-ylmethyl)guanidine
SMILESN#CN/C(=N\Cc1cccnc1)NCCCCN
InChIInChI=1S/C12H18N6/c13-5-1-2-7-16-12(18-10-14)17-9-11-4-3-6-15-8-11/h3-4,6,8H,1-2,5,7,9,13H2,(H2,16,17,18)
InChIKeyBABWOOGQFGCBTI-UHFFFAOYSA-N
XLogP0.34
TPSA99.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.32
LogP ≤ 50.34
H-Bond Donors ≤ 53
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-(pyridin-3-ylmethyl)guanidine
CID 14537447
1-octyl-2-(pyridin-3-ylmethyl)guanidine
CID 111023328
N'-benzyl-N-cyanopyridine-3-carboximidamide
CID 10105525
1-cyano-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]-2-(pyridin-3-ylmethyl)guanidine
CID 89307081
1-butyl-2-[(4-methylphenyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111043145
6-[3-[[N-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54513053
N'-(pyridin-3-ylmethyl)propanimidamide
CID 63178456
1-cyano-N-(2-pyridin-3-ylethyl)formamide
CID 115172568
7-amino-N-(2-pyridin-3-ylethyl)heptanamide;dihydrochloride
CID 119842426
1-(3-methylbutyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111023317
1-(2-methylpropyl)-2-(pyridin-3-ylmethyl)guanidine
CID 62361961
1-ethyl-3-(2-pyridin-3-ylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421029

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobutyl)-3-cyano-2-(pyridin-3-ylmethyl)guanidine?
The IUPAC name of 1-(4-aminobutyl)-3-cyano-2-(pyridin-3-ylmethyl)guanidine (CID 141141789) is 1-(4-aminobutyl)-3-cyano-2-(pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 1-(4-aminobutyl)-3-cyano-2-(pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 1-(4-aminobutyl)-3-cyano-2-(pyridin-3-ylmethyl)guanidine is N#CN/C(=N\Cc1cccnc1)NCCCCN.
What is the InChIKey of 1-(4-aminobutyl)-3-cyano-2-(pyridin-3-ylmethyl)guanidine?
The InChIKey is BABWOOGQFGCBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6/c13-5-1-2-7-16-12(18-10-14)17-9-11-4-3-6-15-8-11/h3-4,6,8H,1-2,5,7,9,13H2,(H2,16,17,18).
What are the key properties of 1-(4-aminobutyl)-3-cyano-2-(pyridin-3-ylmethyl)guanidine?
1-(4-aminobutyl)-3-cyano-2-(pyridin-3-ylmethyl)guanidine has a molecular weight of 246.32 g/mol, XLogP of 0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobutyl)-3-cyano-2-(pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 141141789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).