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

C19H17N5O3 — CID 10292172

IUPAC1-cyano-3-[3-(hydroxymethyl)phenyl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine
SMILESCOc1cc(/N=C(\NC#N)Nc2cccc(CO)c2)ccc1-c1cnco1
InChIInChI=1S/C19H17N5O3/c1-26-17-8-15(5-6-16(17)18-9-21-12-27-18)24-19(22-11-20)23-14-4-2-3-13(7-14)10-25/h2-9,12,25H,10H2,1H3,(H2,22,23,24)
InChIKeyKNKXCJNHNCVVTQ-UHFFFAOYSA-N
MW363.38 g/mol
LogP3.01
Rot. Bonds5

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

1-cyano-3-[3-(hydroxymethyl)phenyl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine (PubChem CID 10292172) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is 1-cyano-3-[3-(hydroxymethyl)phenyl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine.

Molecular Properties

Compound Name1-cyano-3-[3-(hydroxymethyl)phenyl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine
PubChem CID10292172
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC Name1-cyano-3-[3-(hydroxymethyl)phenyl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine
SMILESCOc1cc(/N=C(\NC#N)Nc2cccc(CO)c2)ccc1-c1cnco1
InChIInChI=1S/C19H17N5O3/c1-26-17-8-15(5-6-16(17)18-9-21-12-27-18)24-19(22-11-20)23-14-4-2-3-13(7-14)10-25/h2-9,12,25H,10H2,1H3,(H2,22,23,24)
InChIKeyKNKXCJNHNCVVTQ-UHFFFAOYSA-N
XLogP3.01
TPSA115.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Merimepodib
CID 153241
Avn 944
CID 9918559
3-(5-Phenyl-oxazol-2-ylamino)phenylmethanol
CID 5329847
N-(3,5-dimethoxyphenyl)-5-phenyl-1,3-oxazol-2-amine
CID 5329853
N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-D-leucinamide
CID 117800355
(2R,3R)-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(propan-2-yl)piperidine-2-carboxamide
CID 121363302
N-(3-methoxy-4-oxazol-5-yl-phenyl)-5-phenyl-oxazol-2-amine
CID 497770
N-(3-methoxy-4-oxazol-5-yl-phenyl)-5-(o-tolyl)oxazol-2-amine
CID 497771
N-(3-methoxy-4-oxazol-5-yl-phenyl)-5-(m-tolyl)oxazol-2-amine
CID 497772
N-(3-methoxy-4-oxazol-5-yl-phenyl)-5-(p-tolyl)oxazol-2-amine
CID 497773
N-(3-methoxy-4-oxazol-5-yl-phenyl)-5-(2-methoxyphenyl)oxazol-2-amine
CID 497774
N-(3-methoxy-4-oxazol-5-yl-phenyl)-5-(3-methoxyphenyl)oxazol-2-amine
CID 497775

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-[3-(hydroxymethyl)phenyl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine?
The IUPAC name of 1-cyano-3-[3-(hydroxymethyl)phenyl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine (CID 10292172) is 1-cyano-3-[3-(hydroxymethyl)phenyl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine.
What is the SMILES notation for 1-cyano-3-[3-(hydroxymethyl)phenyl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine?
The canonical SMILES for 1-cyano-3-[3-(hydroxymethyl)phenyl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine is COc1cc(/N=C(\NC#N)Nc2cccc(CO)c2)ccc1-c1cnco1.
What is the InChIKey of 1-cyano-3-[3-(hydroxymethyl)phenyl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine?
The InChIKey is KNKXCJNHNCVVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3/c1-26-17-8-15(5-6-16(17)18-9-21-12-27-18)24-19(22-11-20)23-14-4-2-3-13(7-14)10-25/h2-9,12,25H,10H2,1H3,(H2,22,23,24).
What are the key properties of 1-cyano-3-[3-(hydroxymethyl)phenyl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine?
1-cyano-3-[3-(hydroxymethyl)phenyl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine has a molecular weight of 363.38 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[3-(hydroxymethyl)phenyl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine is sourced from PubChem (CID 10292172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).