5-[4-(diaminomethylideneamino)phenyl]-N-(3-methylphenyl)-1,2-oxazole-3-carboxamide;hydrochloride

C18H18ClN5O2 — CID 90644253

IUPAC5-[4-(diaminomethylideneamino)phenyl]-N-(3-methylphenyl)-1,2-oxazole-3-carboxamide;hydrochloride
SMILESCc1cccc(NC(=O)c2cc(-c3ccc(N=C(N)N)cc3)on2)c1.Cl
InChIInChI=1S/C18H17N5O2.ClH/c1-11-3-2-4-14(9-11)21-17(24)15-10-16(25-23-15)12-5-7-13(8-6-12)22-18(19)20;/h2-10H,1H3,(H,21,24)(H4,19,20,22);1H
InChIKeyMYXACOOTDOGGGM-UHFFFAOYSA-N
MW371.83 g/mol
LogP3.23
Rot. Bonds4

About 5-[4-(diaminomethylideneamino)phenyl]-N-(3-methylphenyl)-1,2-oxazole-3-carboxamide;hydrochloride

5-[4-(diaminomethylideneamino)phenyl]-N-(3-methylphenyl)-1,2-oxazole-3-carboxamide;hydrochloride (PubChem CID 90644253) has the molecular formula C18H18ClN5O2 and a molecular weight of 371.83 g/mol. Its IUPAC name is 5-[4-(diaminomethylideneamino)phenyl]-N-(3-methylphenyl)-1,2-oxazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-[4-(diaminomethylideneamino)phenyl]-N-(3-methylphenyl)-1,2-oxazole-3-carboxamide;hydrochloride
PubChem CID90644253
Molecular FormulaC18H18ClN5O2
Molecular Weight371.83 g/mol
Exact Mass371.11
IUPAC Name5-[4-(diaminomethylideneamino)phenyl]-N-(3-methylphenyl)-1,2-oxazole-3-carboxamide;hydrochloride
SMILESCc1cccc(NC(=O)c2cc(-c3ccc(N=C(N)N)cc3)on2)c1.Cl
InChIInChI=1S/C18H17N5O2.ClH/c1-11-3-2-4-14(9-11)21-17(24)15-10-16(25-23-15)12-5-7-13(8-6-12)22-18(19)20;/h2-10H,1H3,(H,21,24)(H4,19,20,22);1H
InChIKeyMYXACOOTDOGGGM-UHFFFAOYSA-N
XLogP3.23
TPSA119.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-[4-(diaminomethylideneamino)phenyl]-N-phenyl-1,2-oxazole-3-carboxamide
CID 86567647
N-(3-methylphenyl)-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 17011506
5-[4-(diaminomethylideneamino)phenyl]-N-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 86567793
N-(4-cyanophenyl)-5-[4-(diaminomethylideneamino)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride
CID 90644254
5-(4-methylphenyl)-N-[3-(tetrazol-1-yl)phenyl]-1,2-oxazole-3-carboxamide
CID 146021404
5-(2-methoxyphenyl)-N-(3-methylphenyl)-1,2-oxazole-3-carboxamide
CID 46417466
5-(4-methoxyphenyl)-N-[2-[(3-methylphenyl)carbamoyl]-1-benzofuran-3-yl]-1,2-oxazole-3-carboxamide
CID 17010949
N-(3-hydroxyphenyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 1093722
N-(3-ethylphenyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 27285951
5-(4-methylphenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 17022145
N,5-bis(3,4-dimethylphenyl)-1,2-oxazole-3-carboxamide
CID 17011912
N-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carboxamide
CID 15997665

Frequently Asked Questions

What is the IUPAC name of 5-[4-(diaminomethylideneamino)phenyl]-N-(3-methylphenyl)-1,2-oxazole-3-carboxamide;hydrochloride?
The IUPAC name of 5-[4-(diaminomethylideneamino)phenyl]-N-(3-methylphenyl)-1,2-oxazole-3-carboxamide;hydrochloride (CID 90644253) is 5-[4-(diaminomethylideneamino)phenyl]-N-(3-methylphenyl)-1,2-oxazole-3-carboxamide;hydrochloride.
What is the SMILES notation for 5-[4-(diaminomethylideneamino)phenyl]-N-(3-methylphenyl)-1,2-oxazole-3-carboxamide;hydrochloride?
The canonical SMILES for 5-[4-(diaminomethylideneamino)phenyl]-N-(3-methylphenyl)-1,2-oxazole-3-carboxamide;hydrochloride is Cc1cccc(NC(=O)c2cc(-c3ccc(N=C(N)N)cc3)on2)c1.Cl.
What is the InChIKey of 5-[4-(diaminomethylideneamino)phenyl]-N-(3-methylphenyl)-1,2-oxazole-3-carboxamide;hydrochloride?
The InChIKey is MYXACOOTDOGGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2.ClH/c1-11-3-2-4-14(9-11)21-17(24)15-10-16(25-23-15)12-5-7-13(8-6-12)22-18(19)20;/h2-10H,1H3,(H,21,24)(H4,19,20,22);1H.
What are the key properties of 5-[4-(diaminomethylideneamino)phenyl]-N-(3-methylphenyl)-1,2-oxazole-3-carboxamide;hydrochloride?
5-[4-(diaminomethylideneamino)phenyl]-N-(3-methylphenyl)-1,2-oxazole-3-carboxamide;hydrochloride has a molecular weight of 371.83 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(diaminomethylideneamino)phenyl]-N-(3-methylphenyl)-1,2-oxazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 90644253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).