1-cyano-2-[(1S)-1-phenylethyl]-3-quinolin-5-ylguanidine

C19H17N5 — CID 53325874

IUPAC1-cyano-2-[(1S)-1-phenylethyl]-3-quinolin-5-ylguanidine
SMILESC[C@H](/N=C(\NC#N)Nc1cccc2ncccc12)c1ccccc1
InChIInChI=1S/C19H17N5/c1-14(15-7-3-2-4-8-15)23-19(22-13-20)24-18-11-5-10-17-16(18)9-6-12-21-17/h2-12,14H,1H3,(H2,22,23,24)/t14-/m0/s1
InChIKeyPQYCRDPLPKGSME-AWEZNQCLSA-N
MW315.38 g/mol
LogP3.83
Rot. Bonds3

About 1-cyano-2-[(1S)-1-phenylethyl]-3-quinolin-5-ylguanidine

1-cyano-2-[(1S)-1-phenylethyl]-3-quinolin-5-ylguanidine (PubChem CID 53325874) has the molecular formula C19H17N5 and a molecular weight of 315.38 g/mol. Its IUPAC name is 1-cyano-2-[(1S)-1-phenylethyl]-3-quinolin-5-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[(1S)-1-phenylethyl]-3-quinolin-5-ylguanidine
PubChem CID53325874
Molecular FormulaC19H17N5
Molecular Weight315.38 g/mol
Exact Mass315.15
IUPAC Name1-cyano-2-[(1S)-1-phenylethyl]-3-quinolin-5-ylguanidine
SMILESC[C@H](/N=C(\NC#N)Nc1cccc2ncccc12)c1ccccc1
InChIInChI=1S/C19H17N5/c1-14(15-7-3-2-4-8-15)23-19(22-13-20)24-18-11-5-10-17-16(18)9-6-12-21-17/h2-12,14H,1H3,(H2,22,23,24)/t14-/m0/s1
InChIKeyPQYCRDPLPKGSME-AWEZNQCLSA-N
XLogP3.83
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.83
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'}

Analyze 1-cyano-2-[(1S)-1-phenylethyl]-3-quinolin-5-ylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[(1S)-1-phenylethyl]-3-quinolin-5-ylguanidine?
The IUPAC name of 1-cyano-2-[(1S)-1-phenylethyl]-3-quinolin-5-ylguanidine (CID 53325874) is 1-cyano-2-[(1S)-1-phenylethyl]-3-quinolin-5-ylguanidine.
What is the SMILES notation for 1-cyano-2-[(1S)-1-phenylethyl]-3-quinolin-5-ylguanidine?
The canonical SMILES for 1-cyano-2-[(1S)-1-phenylethyl]-3-quinolin-5-ylguanidine is C[C@H](/N=C(\NC#N)Nc1cccc2ncccc12)c1ccccc1.
What is the InChIKey of 1-cyano-2-[(1S)-1-phenylethyl]-3-quinolin-5-ylguanidine?
The InChIKey is PQYCRDPLPKGSME-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H17N5/c1-14(15-7-3-2-4-8-15)23-19(22-13-20)24-18-11-5-10-17-16(18)9-6-12-21-17/h2-12,14H,1H3,(H2,22,23,24)/t14-/m0/s1.
What are the key properties of 1-cyano-2-[(1S)-1-phenylethyl]-3-quinolin-5-ylguanidine?
1-cyano-2-[(1S)-1-phenylethyl]-3-quinolin-5-ylguanidine has a molecular weight of 315.38 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[(1S)-1-phenylethyl]-3-quinolin-5-ylguanidine is sourced from PubChem (CID 53325874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).