2-tert-butyl-1-cyano-3-quinolin-3-ylguanidine

C15H17N5 — CID 3042813

IUPAC2-tert-butyl-1-cyano-3-quinolin-3-ylguanidine
SMILESCC(C)(C)/N=C(\NC#N)Nc1cnc2ccccc2c1
InChIInChI=1S/C15H17N5/c1-15(2,3)20-14(18-10-16)19-12-8-11-6-4-5-7-13(11)17-9-12/h4-9H,1-3H3,(H2,18,19,20)
InChIKeyMQURPTKTYDZFKO-UHFFFAOYSA-N
MW267.34 g/mol
LogP2.87
Rot. Bonds1

About 2-tert-butyl-1-cyano-3-quinolin-3-ylguanidine

2-tert-butyl-1-cyano-3-quinolin-3-ylguanidine (PubChem CID 3042813) has the molecular formula C15H17N5 and a molecular weight of 267.34 g/mol. Its IUPAC name is 2-tert-butyl-1-cyano-3-quinolin-3-ylguanidine.

Molecular Properties

Compound Name2-tert-butyl-1-cyano-3-quinolin-3-ylguanidine
PubChem CID3042813
Molecular FormulaC15H17N5
Molecular Weight267.34 g/mol
Exact Mass267.15
IUPAC Name2-tert-butyl-1-cyano-3-quinolin-3-ylguanidine
SMILESCC(C)(C)/N=C(\NC#N)Nc1cnc2ccccc2c1
InChIInChI=1S/C15H17N5/c1-15(2,3)20-14(18-10-16)19-12-8-11-6-4-5-7-13(11)17-9-12/h4-9H,1-3H3,(H2,18,19,20)
InChIKeyMQURPTKTYDZFKO-UHFFFAOYSA-N
XLogP2.87
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

Quipazine
CID 5011
N-Cyano-N'-(1,1-dimethylpropyl)-N''-3-pyridinylguanidine
CID 43345
3-Aminoquinoline
CID 11375
4-Methyl-2-piperazin-1-yl-quinoline
CID 598754
8-Aminoquinoline
CID 11359
4-Aminoquinoline
CID 68476
A804598
CID 53325874
BU 224
CID 2457
8-Quinolinamine, 4-methyl-
CID 97374
6-Amino-4-[(3-methylphenyl)amino]pyrido[3,4-d]pyrimidine
CID 5328375
3-Imidazol-1-yl-quinoline
CID 12354256
1-Methyl-3-quinolin-8-ylurea
CID 250561

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-cyano-3-quinolin-3-ylguanidine?
The IUPAC name of 2-tert-butyl-1-cyano-3-quinolin-3-ylguanidine (CID 3042813) is 2-tert-butyl-1-cyano-3-quinolin-3-ylguanidine.
What is the SMILES notation for 2-tert-butyl-1-cyano-3-quinolin-3-ylguanidine?
The canonical SMILES for 2-tert-butyl-1-cyano-3-quinolin-3-ylguanidine is CC(C)(C)/N=C(\NC#N)Nc1cnc2ccccc2c1.
What is the InChIKey of 2-tert-butyl-1-cyano-3-quinolin-3-ylguanidine?
The InChIKey is MQURPTKTYDZFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5/c1-15(2,3)20-14(18-10-16)19-12-8-11-6-4-5-7-13(11)17-9-12/h4-9H,1-3H3,(H2,18,19,20).
What are the key properties of 2-tert-butyl-1-cyano-3-quinolin-3-ylguanidine?
2-tert-butyl-1-cyano-3-quinolin-3-ylguanidine has a molecular weight of 267.34 g/mol, XLogP of 2.87, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-cyano-3-quinolin-3-ylguanidine is sourced from PubChem (CID 3042813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).