2-[(3-chlorophenyl)methyl]-1-cyano-3-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine

C19H16ClN5O2 — CID 10110409

IUPAC2-[(3-chlorophenyl)methyl]-1-cyano-3-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine
SMILESCOc1cc(N/C(=N/Cc2cccc(Cl)c2)NC#N)ccc1-c1cnco1
InChIInChI=1S/C19H16ClN5O2/c1-26-17-8-15(5-6-16(17)18-10-22-12-27-18)25-19(24-11-21)23-9-13-3-2-4-14(20)7-13/h2-8,10,12H,9H2,1H3,(H2,23,24,25)
InChIKeyRWCKBEIGFWPOFB-UHFFFAOYSA-N
MW381.82 g/mol
LogP4.04
Rot. Bonds5

About 2-[(3-chlorophenyl)methyl]-1-cyano-3-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine

2-[(3-chlorophenyl)methyl]-1-cyano-3-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine (PubChem CID 10110409) has the molecular formula C19H16ClN5O2 and a molecular weight of 381.82 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-1-cyano-3-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-1-cyano-3-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine
PubChem CID10110409
Molecular FormulaC19H16ClN5O2
Molecular Weight381.82 g/mol
Exact Mass381.10
IUPAC Name2-[(3-chlorophenyl)methyl]-1-cyano-3-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine
SMILESCOc1cc(N/C(=N/Cc2cccc(Cl)c2)NC#N)ccc1-c1cnco1
InChIInChI=1S/C19H16ClN5O2/c1-26-17-8-15(5-6-16(17)18-10-22-12-27-18)25-19(24-11-21)23-9-13-3-2-4-14(20)7-13/h2-8,10,12H,9H2,1H3,(H2,23,24,25)
InChIKeyRWCKBEIGFWPOFB-UHFFFAOYSA-N
XLogP4.04
TPSA95.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-1-cyano-3-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-1-cyano-3-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine (CID 10110409) is 2-[(3-chlorophenyl)methyl]-1-cyano-3-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-1-cyano-3-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-1-cyano-3-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine is COc1cc(N/C(=N/Cc2cccc(Cl)c2)NC#N)ccc1-c1cnco1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-1-cyano-3-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine?
The InChIKey is RWCKBEIGFWPOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2/c1-26-17-8-15(5-6-16(17)18-10-22-12-27-18)25-19(24-11-21)23-9-13-3-2-4-14(20)7-13/h2-8,10,12H,9H2,1H3,(H2,23,24,25).
What are the key properties of 2-[(3-chlorophenyl)methyl]-1-cyano-3-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine?
2-[(3-chlorophenyl)methyl]-1-cyano-3-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine has a molecular weight of 381.82 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-1-cyano-3-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine is sourced from PubChem (CID 10110409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).